Publications [2000-Present]

Researcher ID: Prof. Zi-Kui Liu, Dr. Yi Wang, and Dr. Shun Li Shang

Google Scholar: Prof. Zi-Kui Liu, Dr. Yi Wang, and Dr. Shun Li Shang

Ten Major Publications: 336, 320, 230, 210, 200, 150, 115, 70, 60, 30

  1. Journal Articles
  2. Conference Proceedings and Reports
  3. Patents
  4. Book Chapters
  5. Webcast
  6. Theses

In Press

437. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system”, CALPHAD, (Accepted, October 2017)

436. Y.J. Hu, Y. Wang, S. Firdosy, K. Star, J.P. Fleurial, V. Ravi and Z.K. Liu, “First-principles calculations and thermodynamic modeling of the Yb-Ni binary system”, CALPHAD, (Accepted, September 2017).

2018

435. Yi Wang, Ming Yan, Qiang Zhu, Williams Yi Wang, Yidong Wu, Xidong Hui, Richard Otis, Shun-Li Shang, Zi-Kui Liu, and Long-Qing Chen, “Computation of Entropies and Phase Equilibria in Refractory V-Nb-Mo-Ta-W High-Entropy Alloys”. Acta Mater. 143 (2018) 88-101. https://doi.org/10.1016/j.actamat.2017.10.017

2017

434. Y.J. Hu, M.R. Fellinger, B.G. Butler, Y. Wang, K.A. Darling, L.J. Kecskes, D.R. Trinkle and Z.K. Liu, “Solute-induced solid-solution softening and hardening in bcc tungsten”, Acta Mat. 141 (2017) 304-316. https://doi.org/10.1016/j.actamat.2017.09.019

433. C. N. Marker, S.L. Shang, J. C. Zhao, and Z. K. Liu, “Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling”, Comput. Mater. Sci. 140 (2017) 121-139. https://doi.org/10.1016/j.commatsci.2017.08.037

432. A. J. Ross, H. Z. Fang, S. L. Shang, G. Lindwall and Z. K. Liu, “A curved pathway for oxygen interstitial diffusion in aluminum”, Comput. Mater. Sci. 140 (2017) 47-54. https://doi.org/10.1016/j.commatsci.2017.08.014

431. R. Otis, M. Waje, G. Lindwall, T. Jefferson, J. Lange, and, Z.-K. Liu, “Zinc-Induced Embrittlement in Nickel-Base Superalloys by Simulation and Experiment”, Philos. Mag. Lett. 97 (2017) 335-342.
http://dx.doi.org/10.1080/09500839.2017.1356478

430. X. L. Liu, S. L. Shang, Y. J. Hu, Y. Wang, Y. Du, and Z. K. Liu, “Insight into -Ni/’-Ni3Al interfacial energy affected by alloying elements”, Mater. Design 133 (2017) 39-46. 
http://dx.doi.org/10.1016/j.matdes.2017.07.028.

429. K. Mathew, J. Montoya, A. Faghnaninia, S. Dwarakanath, M. Aykol, H. Tang, I. Chu, T. Smidt, B. Bocklund, Z.-K. Liu, J. Neaton, S. P. Ong, K. Persson, & A. Jain. Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows. Comput. Mater. Sci., 139 (2017) 140-152.
http://dx.doi.org/10.1016/j.commatsci.2017.07.030.

428. W. Y. Wang, J. Wang, D. Y. Lin, C. X. Zou, Y. D. Wu, S. L. Shang, K. A. Darling, Y. G. Wang, X. Hui, J. S. Li, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Revealing the microstates of BCC equiatomic high entropy alloys. Journal of Phase Equilibria and Diffusion, 38 (2017) 404-415.
https://doi.org/10.1007/s11669-017-0565-4

427. W. Y. Wang, Y. Wang, S. L. Shang, K. A. Darling, H. Kim, B. Tang, H. C. Kou, S. N. Mathaudhu, X. Hui, J. S. Li, L. Kecskes, and Z. K. Liu, Strengthening Mg alloys by Self-dispersed Nano-lamellar Faults. Materials Research Letters, 5 (2017) 415-425. http://dx.doi.org/10.1080/21663831.2017.1308973

426. J. J. Zhou, J. Zhong, L. Chen, L. J. Zhang, Y. Du, Z. K. Liu, and P. H. Mayrhofer, “Phase equilibria, thermodynamics and microstructure simulation of metastable spinodal decomposition in c-Ti1-xAlxN coatings”, CALPHAD 56 (2017) 92-101.https://doi.org/10.1016/j.calphad.2016.12.006

425. Eva H. Smith, Jon F. Ihlefeld, Colin A. Heikes, Hanjong Paik, Yuefeng Nie, Carolina Adamo, Tassilo Heeg, Zi-Kui Liu, and Darrell G. Schlom, “Exploiting kinetics and thermodynamics to grow phase-pure complex oxides by molecular-beam epitaxy under continuous codeposition”, Phys. Rev. Materials 1 (2017) 023403. http://dx.doi.org/10.1103/PhysRevMaterials.1.023403

424. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials”, Solar Energy 155 (2017) 745–757. https://doi.org/10.1016/j.solener.2017.07.017

423. S. H. Zhang, I. J. Beyerlein, D. Legut, Z. H. Fu, Z. Zhang, S. L. Shang, Z. K. Liu, T. C. Germann, and R. F. Zhang, “Effect of strain on the stacking fault energies, dislocation core structure and Peierls stress of magnesium and its alloys”, Phys. Rev. B 95 (2017) 224106. https://doi.org/10.1103/PhysRevB.95.224106

422. W. Y. Wang, S. L. Shang, Y. Wang, F. B. Han, K. A. Darling, Y. D. Wu, X. Xie, O. N. Senkov, J. S. Li, X. Hui, K. A. Dahmen, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Atomic and electronic basis for the serrations of refractory high entropy alloys. npj Computational Materials 3 (2017) 23 https://doi.org/10.1038/s41524-017-0024-0

421. R. Zhao, Y. Wang, D. Deng, X. Luo, W.J. Lu, Y.P. Sun, Z.K. Liu, L.Q. Chen, and J. Robinson, “Tuning Phase Transitions in 1T-TaS2 via the Substrate″, Nano Lett. 17 (2017) 3471-3477. http://dx.doi.org/10.1021/acs.nanolett.7b00418

420. S. L. Shang, Z. X. Yu, Y. Wang, D. H. Wang, and Z. K. Liu, “Origin of outstanding phase and moisture stability in Na3P1-xAsxS4 superionic conductor”, ACS Appl. Mater. Interfaces 9 (2017) 16261-16269. http://dx.doi.org/10.1021/acsami.7b03606

419. Q. Yao, S.L. Shang, K. Wang, F. Liu, Y. Wang, Q. Wang, T. Lu, Z.K. Liu, “Phase stability, elastic and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations”, J. Mater. Res. 32 (2017) 2100-2108. https://doi.org/10.1557/jmr.2017.8

418. J. Zhu, X. H. Chen, L. Wang, W. Y. Wang, Z. K. Liu, J. X. Liu, and X. Hui, High strength Mg-Zn-Y alloys reinforced synergistically by Mg12ZnY phase and Mg3Zn3Y2 particle. Journal of Alloys and Compounds, 2017, 703:508-516. http://doi.org/10.1016/j.jallcom.2017.02.012

417. C. M. Marker, S. L. Shang, X. L. Liu, G. Lindwall, Z.-K. Liu, “First-principles calculations and thermodynamic model in of the Sn-Ta system”, CALPHAD 57 (2017) 46-54. http://dx.doi.org/10.1016/j.calphad.2017.03.001

416. Z. X. Yu,* S. L. Shang,* J. H. Seo, D. W. Wang, X. Y. Luo, Q. Q. Huang, S. R. Chen, J. Lu, X. L. Li, Z. K. Liu and D. H. Wang, “Exceptionally high ionic conductivity in Na3P0.62As0.38S4 with improved moisture stability for solid-state sodium-ion batteries”, Adv. Mater. 29 (2017) 1605561. *Contributed Equally. http://dx.doi.org/10.1002/adma.201605561

415. Z. K. Liu, S. L. Shang, and Y. Wang, “Fundamentals of thermal expansion and thermal contraction”, Materials (Invited), Materials 2017, 10(4), 410, http://dx.doi.org/10.3390/ma10040410.

414. R. A. Otis and Z. K. Liu, “High throughput thermodynamic modeling and uncertainty quantification for ICME”, JOM May 2017, Volume 69, Issue 5, pp 886–892. http://dx.doi.org/10.1007/s11837-017-2318-6

413. L. Zhu, D. Sang, Y. Wang, Y. Guo, Z. Fu, Z. Fan, M.A. Hickner, Z.K. Liu, L.Q. Chen “An Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization” Organometallics 36, 1196–1203 (2017) http://dx.doi.org/10.1021/acs.organomet.7b00066

412. T. Gheno, B. C. Zhou, A.J. Ross, X. Liu, G. Lindwall, Z-K. Liu, and B. Gleeson, A thermodynamic approach to guide reactive element doping: Hf additions to NiCrAl. Oxidation of Metals 87, 297-310 (2017). http://dx.doi.org/10.1007/s11085-016-9706-0

411. Y. Finkelstein, R. Moreh, S. L. Shang, Y. Wang, and Z. K. Liu, “Quantum behavior of water nano-confined in beryl”, J. Chem. Phys. 146 (2017) 124307. http://dx.doi.org/10.1063/1.4978397

410. L. D. Bobbio, R. A. Otis, J. P. Borgonia, R. P. Dillon, A. A. Shapiro, Z-.K. Liu and A. M. Beese, “Additive Manufacturing of a Functionally Graded Material from Ti-6Al-4V to Invar: Experimental Characterization and Thermodynamic Calculations”, Acta Mater. 127 (2017) 133-142 http://dx.doi.org/10.1016/j.actamat.2016.12.070

409. R. Otis, M. Emelianenko, Z. K. Liu, “An improved sampling strategy for global energy minimization of multi-component systems”, Computational Materials Science. 130 (2017) 282–291. http://dx.doi.org/10.1016/j.commatsci.2017.01.019

408. J. Zhou, L. Zhang, L. Chen, Y. Du, Z. K. Liu, A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains, J. Min. Metall. Sect. B-Metall. 53(2)B (2017)85–93.  http://dx.doi.org/10.2298/JMMB161017001Z

407. P. W. Guan, Z. K. Liu, “A physical model of thermal vacancies within the CALPHAD approach”, Scripta Materialia 133, 5-8 (2017). http://dx.doi.org/10.1016/j.scriptamat.2017.02.002

406. J. Zhu, J. B. Chen, T. Liu, J. X. Liu, W. Y. Wang, Z. K. Liu & X. D. Hui High strength Mg94Zn2.4Y3.6 alloy with long period stacking ordered structure prepared by near-rapid solidification technology. Mater. Sci. Eng. A 679, 476–483 (2017). http://dx.doi.org/10.1016/j.msea.2016.10.071

405. Hu, B., Yuan, X., Du, Y., Wang, J. & Liu, Z.-K. Thermodynamic reassessment of the Ni–Si–Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles calculations. J. Alloys Compd. 693, 344–356 (2017). http://dx.doi.org/10.1016/j.jallcom.2016.09.182

404. Y. Qiu, Y.J. Hu, A. Taylor, M.J. Styles, R.K.W. Marceau, A.V. Ceguerra, M.A. Gibson, Z.K. Liu, H.L. Fraser and N. Birbilis, “A lightweight single-phase AlTiVCr compositionally complex alloy”, Acta Mater. 123 (2017) 115–124 http://dx.doi.org/10.1016/j.actamat.2016.10.037

403. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys”, J. Alloys Compd. 694 (2017) 510–521. http://dx.doi.org/10.1016/j.jallcom.2016.10.037

402. R. Otis, Z-K. Liu, “pycalphad: CALPHAD-based computational thermodynamics in Python”, Journal of Open Research Software, 5: 1 (2017) http://dx.doi.org/10.5334/jors.140

2016

401. X.L. Liu, G. Lindwall, R. Otis, H. Kim, Z.-K. Liu, ‘Thermodynamic remodeling of the Al-Pt system towards an assessment of the Al-Ni-Pt system’, CALPHAD 55, 88–102 (2016). http://dx.doi.org/10.1016/j.calphad.2016.08.002

400. C. Chen, X. T. Zhang, L. Krishna, C. Kendrick, S. L. Shang, E. Tobereb, Z. K. Liu, A. Tamboli, J. M. Redwing, “Synthesis, Characterization and Chemical Stability of Silicon Dichalcogenides, Si(SexS1-x)2″, J. Cryst. Growth 452 (2016) 151–157 http://dx.doi.org/10.1016/j.jcrysgro.2015.12.005

399. S. L. Shang, G. Lindwall, Y. Wang, J. M. Redwing, T. Anderson, and Z. K. Liu, “Lateral versus vertical growth of two-dimensional layered transition-metal dichalcogenides: Thermodynamic insight into MoS2″, Nano Lett. 16 (2016) 5742–5750 http://dx.doi.org/10.1021/acs.nanolett.6b02443

398. E. V. Levchenko, A. V. Evteev, T. Ahmed, A. Kromik, R. Kozubski, I. V. Belova, Z. K. Liu and G. E. Murch, Influence of the Interatomic Potential on Thermotransport in Binary Liquid Alloys: Case Study on NiAl, Philos. Mag. 96 (2016) 3054-3074http://dx.doi.org/10.1080/14786435.2016.1223893

397. Q. Yao, S. L. Shang, Y. J. Hu, Yi Wang, Yan Wang, Y. H. Zhu, and Z. K. Liu, “First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase’, Intermetallics 78 (2016) 1-7.http://dx.doi.org/10.1016/j.intermet.2016.08.002

396. F. Wang, J. P. Lin, Y. F Liang, S. L. Shang, and Z. K. Liu, “Fabrication of nano-porous γ-Al2O3 layers on porous Ti-48Al-6Nb alloys”, Mater Design 109 (2016) 700-708. http://dx.doi.org/10.1016/j.matdes.2016.07.105

395. X. K. Feng, S. Q. Shi, J. Y. Shen, S. L. Shang, M. Y. Yao, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of C22-Zr6FeSn2 from first-principles calculations”, J. Nucl. Mater. 479 (2016) 461-469. http://dx.doi.org/10.1016/j.jnucmat.2016.07.027

394. C. Schimpf, P. Kalanke, S. L. Shang, Z. K. Liu, and A. Leineweber, “Stacking disorder in metastable NiSn4”, Mater. Design 109 (2016) 324-333. http://dx.doi.org/10.1016/j.matdes.2016.07.002

393. W. W. Xu, S. L. Shang, B. C. Zhou, Y. Wang, L. J. Chen, C. P. Wang, X. J. Liu, and Z. K. Liu, “A first-principles study of diffusion coefficients of alloying elements in dilute a-Ti alloys “, Phys. Chem. Chem. Phys. 18 (2016) 16870-16881. http://dx.doi.org/10.1039/C6CP01899H

392. J. H. Xin, Y. Du, S. L. Shang, S. L. Cui, J. C. Wang, B. Y. Huang, and Z. K. Liu, “A new relationship among self- and impurity diffusion coefficients in binary solution phases”, Metall. Mater. Trans. 47A (2016) 3295-3299. http://dx.doi.org/10.1007/s11661-016-3537-0

391. Q. X. Long, X. W. Nie, S. L. Shang, J. C. Wang, Y. Du, Z. P. Jin, and Z. K. Liu, “NbCr2 Laves phase with mechanical properties beyond Pugh’s criterion”, Comput. Mater. Sci. 121 (2016) 167-173. http://dx.doi.org/10.1016/j.commatsci.2016.04.042

390. Y. Wang, S. L. Shang, H. Z. Fang, Z. K. Liu, and L. Q. Chen, “First-principles calculations of lattice dynamics and thermal properties of polar solids”, npj Comput. Mater. 2, 16006 (2016). http://www.nature.com/articles/npjcompumats20166

389. W. Y. Wang, K. A. Darling, Y. Wang, S. L. Shang, L. J. Kecskes, X. Hui and Z. K. Liu, “Power law scaled hardness of Mn strengthened nanocrystalline Al-Mn non-Equilibrium solid solution”, Scripta Mater. 120 (2016) 31-36. http://dx.doi.org/10.1016/j.scriptamat.2016.04.003

388.  J. J. Han, C. P. Wang, X. J. Liu, Y. Wang, Z. K. Liu, T. Y. Zhang and J. Z. Jiang, “Abnormal correlation between phase transformation and cooling rate for pure metals”, Scientific Reports. 6 (2016) 22391. http://dx.doi.org/10.1038/srep22391

387. Y. J. Hu, S. L. Shang, Y. Wang, K. A. Darling, B. G. Bulter, L. J. Kecskes, and Z.K. Liu,  ”Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations”, J. Alloy. Compd., 671 (2016) 267-275. http://dx.doi.org/10.1016/j.jallcom.2016.02.018

386. S. L. Shang, B. C. Zhou, W. Y. Wang, A. J. Ross, X. L. Liu, Y. J. Hu, H. Z. Fang, Y. Wang, and Z. K. Liu, “A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients”, Acta Mater. 109 (2016) 128-141. http://dx.doi.org/10.1016/j.actamat.2016.02.031

385. B. E. Carroll, R. A. Otis, J. P. Borgonia, J. Suh, R. P. Dillon, A. A. Shapiro, D. C. Hofmann, Z.-K. Liu, A. M. Beese, Functionally graded material of 304L stainless steel and inconel 625 fabricated by directed energy deposition: Characterization and thermodynamic modeling, Acta Mater. 108, (2016) 46-54. http://dx.doi.org/10.1016/j.actamat.2016.02.019

384. X.L. Liu, G. Lindwall, T. Gheno, Z.K. Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni, CALPHAD, 52 (2016) 125–142.  http://dx.doi.org/10.1016/j.calphad.2015.12.007

383. M. B. Bakkedal, S. L. Shang, Z. K. Liu, and M. A. J. Somers, “Generalization of first-principles thermodynamic model: Application to hexagonal close-packed e-Fe3N”, Comput. Mater. Sci. 117 (2016) 83-89. http://dx.doi.org/10.1016/j.commatsci.2016.01.022

382. Y. Finkelstein, R. Moreh, S. L. Shang, Ya. Shchur, Y. Wang, and Z. K. Liu, “On the mean kinetic energy of the proton in strong hydrogen bonded systems”, J. Chem. Phys. 144 (2016) 054302. http://dx.doi.org/10.1063/1.4940730

381. G. Lindwall, S. L. Shang, N. R. Kelly, T. Anderson, and Z. K. Liu, “Thermodynamics of the S-Sn system: Implication for synthesis of earth abundant photovoltaic absorber materials”, Solar Energy 125 (2016) 314–323. http://dx.doi.org/10.1016/j.solener.2015.12.013

380. R. E. Banai, J. C. Cordell, G. Lindwall, N. J. Tanen, S. L. Shang, J. R. Nasr, Z. K. Liu, J. R. S. Brownson, and M. W. Horn, “Control of phase in tin sulfide thin films produced via RF-sputtering of SnS2 target with post-deposition annealing”, J. Electron. Mater. 45 (2016) 499-508. http://dx.doi.org/10.1007/s11664-015-4137-2

379. Z. Q. Liu, M. D. Biegalski, S. L. Hsu, S. L. Shang, C. Marker, J. Liu, L. Li, L. S. Fan, T. L. Meyer, A. T. Wong, J. A. Nichols, D. Y. Chen, L. You, Z. H. Chen, Kai Wang, Kevin Wang, T. Z. Ward, Z. Gai, H. N. Lee, A. S. Sefat, V. Lauter, Z. K. Liu, and H. M. Christen, “Epitaxial growth of intermetallic MnPt films on oxides and large exchange bias”, Adv. Mater. 28 (2016) 118-123. http://dx.doi.org/10.1002/adma.201502606

378. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, “Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study”, Acta Mater., 103 (2016) 573-586.  http://dx.doi.org/10.1016/j.actamat.2015.10.010 

        Data article: Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles”, Data in Brief., 5 (2015) 900-912. http://dx.doi.org/10.1016/j.dib.2015.10.024  

2015

377. Jiajia Han, Cuiping Wang, Xingjun Liu, Yi Wang, Zi-Kui Liu, and JianZhong Jiang, “Atomic-level mechanisms of nucleation of pure liquid metals during the rapid cooling”, Chem. Phys. Chem. 16 (2015) 3916-3927 http://dx.doi.org/10.1002/cphc.201500699

376. Greta Lindwall, Xuan L. Liu, Austin Ross, Huazhi Fang, Bi-Cheng Zhou, Zi-Kui Liu, “Thermodynamic modeling of the aluminum–iron–oxygen system”, Calphad, 51 (2015) 178–192.  http://dx.doi.org/10.1016/j.calphad.2015.09.004

375. Thomas Gheno, Xuan L Liu, Greta Lindwall, Zi-Kui Liu and Brian Gleeson, “Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system”, Sci. Technol. Adv. Mater. 16 (2015) 055001.  http://dx.doi.org/10.1088/1468-6996/16/5/055001

374. Bonnie Lindahl, Xuan L. Liu, Zi-Kui Liu, Malin Selleby, “A thermodynamic re-assessment of Al-V toward an assessment of the ternary Al-Ti-V system”, Calphad, 51 (2015) 75-88.  http://dx.doi.org/10.1016/j.calphad.2015.07.002

373. W. Y. Wang, S. L. Shang, Y. Wang, H. Y. Kim, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Solid solution hardening Mg-Gd-TM (TM = Ag, Zn and Zr) alloys: An integrated density functional theory and electron work function study”, JOM, 67 (2015) 2433-2441. http://dx.doi.org/10.1007/s11837-015-1555-9

372. Z. X. Yu, S. L. Shang, M. L. Gordin, A. Mousharraf, Z. K. Liu, and D. H. Wang, “Ti-substituted Li[Li0.26Mn0.6-xTixNi0.07Co0.07]O2 layered cathode material with improved structural stability and suppressed voltage fading”, J. Mater. Chem. A, 3 (2015) 17376-17384. http://dx.doi.org/10.1039/C5TA03764F

371. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu and J. P. Lin “Phase transformation in Ti-48Al-6Nb porous alloys and its influence on pore properties”, Mater. Design, 83 (2015) 508-513. http://dx.doi.org/10.1016/j.matdes.2015.05.072

370. W. Y. Wang, Y. Wang, S. L. Shang, Y. J. Hu, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM=Cr, Ni, Ta and Zr) alloys”, Mater. Chem. Phys., 162 (2015) 748-756. http://dx.doi.org/10.1016/j.matchemphys.2015.06.051

369. Z.Z. Shen, J.P. Lin, Y.F. Liang, L.Q. Zhang, S.L. Shang, Z.K. Liu, “A Novel Hot Pack Rolling of High Nb-TiAl Sheet from Cast Ingot”, Intermetallics 67 (2015) 19-25. http://dx.doi.org/10.1016/j.intermet.2015.07.009

368. A. J. Wang, M. Z. He, R. Zhang, Y. Du, D. L. Chen, B. B. Fan, S. L. Shang, and Z. K. Liu, “Mechanical properties and spinodal decomposition of TixAl1−x−yZryN coatings”, Phys. Lett. A 379 (2015) 2037-2040. http://dx.doi.org/10.1016/j.physleta.2015.06.047 

367. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, “Nb–Al diffusion reaction in high Nb containing TiAl porous alloysMater. Sci. Technol. 31 (2015) 1388-1391. http://dx.doi.org/10.1179/1743284714Y.0000000725

366. K. A. Darling, M. A. Tschopp and Z. K. Liu, “Rebuttal comments on “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps”,” Comput. Mater. Sci. 107 (2015) 238-242. http://dx.doi.org/10.1016/j.commatsci.2015.04.052

365. W. Y. Wang, J. J. Han, H. Z. Fang, J. Wang, Y. F. Liang, S. L. Shang, Y. Wang, X. J. Liu, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Anomalous structural dynamics in liquid Al80Cu20: an ab initio molecular dynamics study”, Acta Mater. 97 (2015) 75-85. http://dx.doi.org/10.1016/j.actamat.2015.07.001

364. Y. J. Hu, J. Li, K. A. Darling, W. Y. Wang, B. K. Vanleeuwen, X. L. Liu, L. J. Kecskes, E. C. Dickey and Z. K. Liu, “Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys”, Sci. Rep. 5 (2015) 11772. http://dx.doi.org/10.1038/srep11772

363. L. Chen, J. Chen, R. A. Lebensohn, Y. Z. Ji, T. W. Heo, S. Bhattacharyya, K. Chang, S. Mathaudhu, Z. K. Liu and L. Q. Chen, “An integrated fast Fourier transform-based phase-field and crystal plasticity approach to model recrystallization of three dimensional polycrystals”, Comput. Method Appl. M. 285 (2015) 829-848. http://dx.doi.org/10.1016/j.cma.2014.12.007

362. J. J. Si, T. Wang, Y. D. Wu, Y. H. Cai, X. H. Chen, W. Y. Wang, Z. K. Liu and X. Hui, “Cr-based bulk metallic glasses with ultrahigh hardness”, Appl. Phys. Lett. 106 (2015) 251905. http://dx.doi.org/10.1063/1.4923210

361. X. L. Liu, T. Gheno, B. B. Lindahl, G. Lindwall, B. Gleeson and Z. K. Liu, “First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system”, PLOS One, 10 (2015) e0121386. http://dx.doi.org/10.1371%2Fjournal.pone.0121386

360. Y. Wang, W. Y. Wang, L. Q. Chen, and Z. K. Liu, “Bonding charge density from atomic perturbations”, J. Comput. Chem.36 (2015) 1008-1014.(Cover Image) http://dx.doi.org/10.1002/jcc.23880

359. S. L. Shang, Y. Wang, and Z. K. Liu, “First-principles thermodynamics at finite temperatures: Perspective on ordered and disordered phases”, Mater. China 34 (2015) 297-304. http://dx.doi.org/10.7502/j.issn.1674-3962.2015.04.06

358. L. Song, X. J. Xu, C. Peng, Y. L. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, “Deformation behavior and 6H-LPSO structure formation at nanoindentation in lamellar high Nb containing TiAl alloy”, Philos. Mag. Lett.  95 (2015) 85-91http://dx.doi.org/10.1080/09500839.2015.1009515

357. S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, “Insight into structural, elastic, phonon, and thermodynamic properties of a-sulfur and energy-related sulfides: A comprehensive first-principles study”, J. Mater. Chem. A 3 (2015) 8002-8014. http://dx.doi.org/10.1039/C4TA07062C

356. A. Leineweber, S. L. Shang, and Z. K. Liu, “Elastic anisotropy of iron carbides with trigonal-prismatic coordination of C by Fe”, J. Alloys Compd. 633 (2015) 390-394. http://dx.doi.org/10.1016/j.jallcom.2015.02.040

355. W. Y. Wang, B. C. Zhou, J. J. Han, H. Z. Fang, S. L. Shang, Y. Wang, X. Hui and Z. K. Liu, “Prediction of diffusion coefficients in liquids and solids”, Defect and Diffusion Forum 364 (2015) 182-191. http://dx.doi.org/10.4028/www.scientific.net/DF.4.182

354. Weiwei Xu, Yi Wang, Cuiping Wang, Xingjun Liu, and Zi-Kui Liu, “Alloying effects of Ta on the mechanical properties of γ’ Co3(Al, W): A first-principles”, Scripta Materialia 100 (2015) 5-8 http://dx.doi.org/10.1016/j.scriptamat.2014.11.029

353. P. F. Ou, J. Wang, S. L. Shang, L. Chen, Y. Du, Z. K. Liu, F. Zheng, “A first-principles study of structure, elasticity, and thermal decomposition of Ti1-xTMxN (TM = Y, Zr, Nb, Hf, and Ta) alloys”, Surf. Coat. Technol. 264 (2015) 41-48. http://dx.doi.org/10.1016/j.surfcoat.2015.01.024

352. Z. H. Nie, Y. D. Wang, S. L. Shang, Q. S. Zeng, Y. Ren, D. M. Liu, W. G. Yang, Y. Wang, and Z. K. Liu, “Strain-induced dimensionality crossover of precursor modulations in Ni2MnGa”, Appl. Phys. Lett. 106 (2015) 021910. http://dx.doi.org/10.1063/1.4906333

351. A. Leineweber, S. L. Shang, and Z. K. Liu, “C-vacancy concentration in cementite, Fe3C1-z, in equilibrium with α-Fe[C] and γ-Fe[C]“, Acta Mater 86 (2015) 374-384. http://dx.doi.org/10.1016/j.actamat.2014.11.046

350. Huazhi Fang, Yi Wang, Shunli Shang and Zi-Kui Liu, “Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTiO3″, Phys. Rev. B. 91 (2015), 024104. http://dx.doi.org/10.1103/PhysRevB.91.024104

349. W. Y. Wang, S. L. Shang, Y. Wang, H. Z. Fang, S. N. Mathaudhu, X. Hui, and Z. K. Liu, “Impact of W on the structure evolution and diffusivity of Ni-W metal melts: Ab initio molecular dynamics study”, J. Mater. Sci. 50 (2015), 1071-1081.http://dx.doi.org/10.1007/s10853-014-8664-7

348. X. L. Liu, B. K. VanLeeuwen, S. L. Shang, Y. Du, and Z. K. Liu, “On the scaling factor in Debye-Grüneisen model: A case study of the Mg-Zn binary system”, Computational Materials Science. 98 (2015), 34-41, http://dx.doi.org/10.1016/j.commatsci.2014.10.056

347. Zhangfeng Zheng, Huazhi Fang, ZiKui Liu and Yan Wang, “A Fundamental Stability Study for Amorphous LiLaTiO3 Solid Electrolyte”, J. Electrochem. Soc., 162 (2015), A244-A248, http://dx.doi.org/10.1149/2.0011503jes

346. C. P. Guo, S. L. Shang, Z. M. Du, P. D. Jablonski, M. C. Gao, and Z. K. Liu, “Thermodynamic modeling of the CaO–CaF2–Al2O3 system aided by first-principles calculations”, CALPHAD., 83 ( 2015), 102–112, http://dx.doi.org/doi:10.1016/j.calphad.2014.12.002

345. Chenyu Zou, Yun Kyung Shin, Adri C.T. van Duin, Huazhi Fang and Zi Kui Liu, “Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field”, Acta Mater., 83 ( 2015), 102–112, http://dx.doi.org/10.1016/j.actamat.2014.09.047

344. V. R. Manga, S. L. Shang, W. Y. Wang, Yi Wang, J. Liang, V. H. Crespi and Z. K. Liu, “Anomalous phonon stiffening associated with the (111) anti phase boundary in L1(2) Ni3Al”, Acta. Mater. (2015), 287-294 http://dx.doi.org/10.1016/j.actamat.2014.09.005

343. J. Li, L. Huang, Y. F. Liang, F. Ye, J. P. Lin, S. L. Shang, and Z. K. Liu, “Crystal structure and phase stability of AlSc in the near-equiatomic Al-Sc alloy”, J. Alloys Compd. 618 (2015), 192–196 http://dx.doi.org/10.1016/j.jallcom.2014.08.111

2014

342. Z. K. Liu and D. L. McDowell, “The Penn State-Georgia Tech CCMD: Ushering in the ICME Era”, Integrating Materials and Manufacturing Innovation, (2014) 3:28 http://dx.doi.org/10.1186/s40192-014-0028-2

341. R. Martukanitz, P. Michaleris, T. Palmer, T. DebRoy, Z.-K. Liu, R. Otis, T.-W. Heo, and L-Q. Chen, “Towards an Integrated Computational System for Describing the Additive Manufacturing Process for Metallic Materials,” Additive Manufacturing 1-4 (2014), 52-63 http://dx.doi.org/10.1016/j.addma.2014.09.002

340. Paul Witherell, Shaw Feng, Timothy W. Simpson, David B. Saint John, Pan Michaleris, Zi-Kui Liu, Long-Qing Chen and Rich Martukanitz, “Toward Metamodels for Composable and Reusable Additive Manufacturing Process Models”, J. Manuf. Sci. Eng. 136, 061025 (2014) http://dx.doi.org/10.1115/1.4028533

339. F. L. Dri, S. L. Shang, L. G. Hector Jr., P. Saxe, Z. K. Liu, R. J. Moon, P. D. Zavattieri, “Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Ibeta: A first-principles investigation”, Modelling Simul. Mater. Sci. Eng. 22 (2014) 085012. http://dx.doi.org/10.1088/0965-0393/22/8/085012

338. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: “Thermotransport in binary system: case study on Ni50Al50 melt”, Philosophical Magazine, Vol. 94 (2014), pp 3574-3602, http://dx.doi.org/10.1080/14786435.2014.965236

337. Q. N. Gao, J. Wang, S. L. Shang, Y. Du, Z. K. Liu, “First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al-Cu-Mg system”, CALPHAD 47 (2014) 196-210. http://dx.doi.org/10.1016/j.calphad.2014.10.004

336. Z. K. Liu, Y. Wang, and S. L. Shang, “Thermal expansion anomaly regulated by entropy”, Sci. Rep. 4 (2014) 7043. http://dx.doi.org/10.1038/srep07043

335. S. L. Shang, Y. Wang, G. Lindwall, N. R. Kelly, T. J. Anderson, and Z. K. Liu, “Cation disorder regulation by microstate configurational entropy in photovoltaic absorber materials Cu2ZnSn(S,Se)4”, J. Phys. Chem. C 118 (2014) 24884-24889. http://dx.doi.org/10.1021/jp508840s

334. Yi Wang, Long-Qing Chen, and Zi-Kui Liu, “YPHON: A Package for Calculating Phonons of Polar Materials”, Comput. Phys. Commun. 185 (2014), 2950–2968. http://www.sciencedirect.com/science/article/pii/S0010465514002288

333. D. C. Hofmann, J. Kolodziejska, S. Roberts, R. Otis, R. P. Dillon, J. Suh, Z. K. Liu and J. P. Borgonia, “Compositionally Graded Metals: A New Frontier of Additive Manufacturing,” J. Mater. Res., 29 (2014), 1899-1910  http://dx.doi.org/10.1557/jmr.2014.208

332. M. Khan, J. N. Xu, W. B. Cao and Z. K. Liu, “Mo-Doped TiO2 with Enhanced Visible Light Photocatalytic Activity: A Combined Experimental and Theoretical Study,” J. Nanosci. Nanotechnol. 14 (2014), 6865-6871. http://dx.doi.org/10.1166/jnn.2014.8985

331. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, “Effect of solute atoms on glass-forming ability of Fe-Y-B alloy: ab initio molecular dynamics study”, Acta. Mater. 77 (2014) 96-110. http://dx.doi.org/10.1016/j.actamat.2014.04.070

330. Bi-Cheng Zhou, Shun-Li Shang and Zi-Kui Liu, “First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems”, CALPHAD, Vol.46 (2014) 237-248. http://dx.doi.org/10.1016/j.calphad.2014.04.003

329. D. C. Hofmann, S. Roberts, R. Otis, J. Kolodziejska, R. P. Dillon, J. Suh, A. A. Shapiro, Z. K. Liu and J. P. Borgonia, “Developing Gradient Metal Alloys through Radial Deposition Additive Manufacturing,” Sci. Rep., 4 (2014) 5357. http://www.nature.com/srep/2014/140619/srep05357/full/srep05357.html

328. Y. Wang, S. H. Lee, L. A. Zhang, S. L. Shang, L. -Q. Chen, A. Derecskei-Kovacs, and Z. -K. Liu, “Quantifying Charge Ordering by Density Functional Theory: Fe3O4 and CaFeO3″, Chem. Phys. Letts. 607 (2014) 81–84. http://www.sciencedirect.com/science/article/pii/S0009261414004199

327. Campbell E. Carelyn, Kattner R. Ursula, Liu Zi-Kui, “The development of phase-based property data using the CALPHAD” Integrating Materials and Manufacturing Innovation, 3 (2014) p12. https://doi.org/10.1186/2193-9772-3-12

326. S. L. Shang, Y. Wang, Y. Du, M. A. Tschopp, and Z. K. Liu, “Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys”, Comput. Mater. Sci. 91 (2014) 50-55. http://dx.doi.org/10.1016/j.commatsci.2014.04.040

325. H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen and Z. K. Liu, “Structure and energetics of Ni from ab initio molecular dynamics calculations”, Computational Materials Science, 89 (2014) 242-246. http://dx.doi.org/10.1016/j.commatsci.2014.03.031

324. J. Wang, Y. Du, S.L. Shang, Z. K. Liu, Y. W. Li, “Effects of alloying elements on elastic properties of Al by first-principles calculations”, J. Min. Metall. Sect. B-Metall., 50 (2014) 37-44. http://dx.doi.org/10.2298/JMMB140116002W.

323. S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, and Z. K. Liu, “Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study”, Corros. Sci. 83 (2014) 94-102. http://dx.doi.org/10.1016/j.corsci.2014.02.009

322. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Solution-based thermodynamic modeling of the Ni–Al–Mo system using first-principles calculations”, CALPHAD,Vol.46, 2014, 124-133, http://dx.doi.org/10.1016/j.calphad.2014.03.002

321. Y. J. Hu, A. C. Lieser, A. Saengdeejing, L. J. Kecskes and Z. K. Liu, “Glass formability of W-based alloys through thermodynamic modeling: W-Fe-Hf-Pd-Ta and W-Fe-Si-C”, Intermetallics, 48 (2014), 79–85. http://dx.doi.org/10.1016/j.intermet.2013.10.010

320. Zi-Kui Liu, “Perspective on Materials Genome®”, Chin. Sci. Bull., 2014. http://dx.doi.org/10.1007/s11434-013-0072-x , Chinese version at #300

319. C. Z. Hargather, S. L. Shang, Y. Du, and Z. K. Liu, “A first-principles study of self-diffusion coefficients of fcc Ni”, Computational Materials Science, Volume 86C, (2014), 17-23. http://dx.doi.org/10.1016/j.commatsci.2014.01.003

318. S. L. Shang, W. Y. Wang, B. C. Zhou, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, and Z. K. Liu, “Generalized stacking fault energy, ideal strength, and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation”, Acta Mater. 67 (2014) 168-180. http://dx.doi.org/10.1016/j.actamat.2013.12.019

317. Zhangfeng Zheng, Huazhi Fang, Fan Yang, Zi-Kui Liu and Yan Wang, “Amorphous LiLaTiO3 as Solid Electrolyte Material”, J. Electrochem. Soc., Volume 6, Issue 4, 2014: A473-A479. http://dx.doi.org/10.1149/2.006404jes.

316. H. Z. Fang,  S. L. Shang, Y. Wang,  Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei and G. F. Wang, First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques, Journal of Applied Physics,115 (2014) 043501. http://dx.doi.org/10.1063/1.4861380

315. K.A. Darling, M.A. Tschopp, B.K. VanLeeuwen, M.A. Atwater, Z. K. Liu, “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps”, Computational Materials Science, 84 (2014) 255-266. http://dx.doi.org/10.1016/j.commatsci.2013.10.018

314. A. J. Wang, S. L. Shang, M. Z. He, Y. Du, L. Chen, R. Zhang, D. L. Chen, B. B. Fan, F. Y. Meng, and Z. K. Liu, “Temperature-dependent elastic stiffness constants of fcc-based metal nitrides from first-principles calculations”, J. Mater. Sci. 49 (2014) 424-432. http://dx.doi.org/10.1007/s10853-013-7721-y

313. Zhi-Gang Mei, Shunli Shang, Yi Wang and Zi-Kui Liu, “First-principles study of the mechanical properties and phase stability of TiO2″, Comput. Mater. Sci., 83 (2014) 114-119. http://dx.doi.org/10.1016/j.commatsci.2013.11.020

312. W. Y. Wang, S. L. Shang, Y. Wang, Z. G. Mei, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: A first-principles study”, Mater. Res. Lett., 2 (2014) 29-36. http://dx.doi.org/10.1080/21663831.2013.858085

311. Weiwei Xu, Jiajia Han, Cuiping Wang, Yi Zhou, Yi Wang, Yongwang Kang, Bin Wen, Xingjun Liu and Z. K. Liu, “Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations”, Intermetallics, 46 (2014), 72-79. http://dx.doi.org/10.1016/j.intermet.2013.10.027

310. C.E. Campbell, U.R. Kattner, Z.K. Liu, “File and data repositories for Next Generation CALPHAD”, Scr. Mater. 70 (2014), 7-11. http://dx.doi.org/10.1016/j.scriptamat.2013.06.013

309. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Electronic structure of long periodic stacking orders in Mg: A first-principles study. J. Alloy. Compd., 586 (2014), 656-662. http://dx.doi.org/10.1016/j.jallcom.2013.10.068

308. Y. F. Liang, F. Yang, L. Q. Zhang, J. P. Lin, S. L. Shang, Z. K. Liu, “Reaction behavior and pore formation mechanism of TiAl-Nb porous alloys prepared by elemental powder metallurgy”, Intermetallics, 44 (2014), 1–7. http://dx.doi.org/10.1016/j.intermet.2013.08.001

2013

307. D. Y. Lin, Y. Wang, S. L. Shang, Z. P. Lu, Z. K. Liu, and X. D. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Sci. China-Phys. Mech. Astron. 56 (11), 2071-2080 (2013). http://link.springer.com/article/10.1007%2Fs11433-013-5219-x

306. Yi Wang, Shunli Shang, Long-Qing Chen, and Zi–Kui Liu, “Density functional theory based database development and CALPHAD automation”, JOM, 65 (2013), 1533-39. http://link.springer.com/article/10.1007/s11837-013-0751-8

305. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, “Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study”, Intermetallics, Volume 46, Pages 29–39 (2013). http://dx.doi.org/10.1016/j.intermet.2013.10.012

304. J. J. Han, W. Y. Wang, C. P. Wang, Y. Wang, X. J. Liu, and Z. K. Liu, “Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation”, Fluid Phase Equilibria 360, 44 (2013). http://dx.doi.org/10.1016/j.fluid.2013.09.006

303. R. Gao, Y. F. Zhao, X. J. Liu, Z. K. Liu, and X. Hui, “Ab initio molecular dynamics simulation of the liquid and amorphous structure of Mg65Cu25Gd10 alloy,” Physica B 426, 65-70 (2013). http://dx.doi.org/10.1016/j.physb.2013.06.002

302. Sung Hoon Lee, Venkateswara Rao Manga, Michael F. Carolan, and Zi-Kui Liu, “Defect chemistry and phase equilibria of (La1-xCax)FeO3-d: Part II – Thermodynamic modeling”, J. Electrochem. Soc. 2013 volume 160, issue 10, F1103-F1108. http://dx.doi.org/10.1149/2.105309jes

301. A. van de Walle, P. Tiwary, M. de Jong, D. L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, Z. K. Liu, “Efficient stochastic generation of Special Quasirandom Structures”, CALPHAD, 42 (2013) 13–18. http://dx.doi.org/10.1016/j.calphad.2013.06.006

300. Zi-Kui Liu, “Perspective on Materials Genome®”, Chin. Sci. Bull. (in Chinese), 2013, 58(35): 3618–3622, http://engine.scichina.com/publisher/scp/journal/CSB/58/35/10.1360/csb2013-58-35-3618, Journal page , English version at #320.

299. W. W. Xu, J. J. Han, Y. Wang, C. P. Wang, X. J. Liu, and Z.K. Liu, “First-principles investigation of electronic, mechanical and thermodynamic properties of the L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases”, Acta Mater.Volume 61, Issue 14, August 2013, Pages 5437–5448. http://dx.doi.org/10.1016/j.actamat.2013.05.032

298. S. L. Shang, Y. Wang, W. Y. Wang, H. Z. Fang, and Z. K. Liu, “Low energy structures of lithium-ion battery materials Li(MnxNixCo1-2x)O2 revealed by first-principles calculations”, Appl. Phys. Lett. 103 (2013) 053903. http://dx.doi.org/10.1063/1.4817763

297. Yi Wang, Lei A. Zhang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, “Accurate Calculation of Phonon Dispersions of CaF2 and CeO2, Phys. Rev. B 88, 024304 (2013). http://dx.doi.org/10.1103/PhysRevB.88.024304

296. Yi Wang, Chris Nelson, Alexander Melville, Benjamin Winchester, Shunli Shang, Zi-Kui Liu, Darrell G. Schlom, Xiaoqing Pan, and Long-Qing Chen, “BiFeO3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory+U Study”, Phys. Rev. Lett. 110, 267601 (2013). http://link.aps.org/doi/10.1103/PhysRevLett.110.267601

295. X. L. Liu, C. Z. Hargather, Z. K. Liu “First-principles aided thermodynamic modeling of the Nb-Re system” CALPHAD, 41 (2013) 119–127, http://dx.doi.org/10.1016/j.calphad.2013.02.006

294. X. Hui, D. Y. Lin, X. H. Chen, W. Y. Wang, Y. Wang, S. L. Shang and Z. K. Liu, Structural mechanism for ultrahigh strength Co-based metallic glasses. Scripta Mater, 68 (2013) 257-260, http://dx.doi.org/10.1016/j.scriptamat.2012.10.030

293. F. Yang, L. Q. Zhang, J. P. Lin, Y. F. Liang, Y. H. He, S. L. Shang, and Z. K. Liu, “Pore structure and gas permeability of high Nb-containing TiAl porous alloys by elemental powder metallurgy for microfiltration application”, Intermetallics 33 (2013) 2-7. http://dx.doi.org/10.1016/j.intermet.2012.07.022

292. Y. Zhong, A. Saengdeejing, L. Kecskes, B. Klotz, and Z. K. Liu, “Thermodynamic modeling of Cu-Hf binary system”, Acta Mater. 61 (2013) 660-669. http://dx.doi.org/10.1016/j.actamat.2012.10.014

2012

291. J. Li, E.C. Dickey, B.K. VanLeeuwen, Z. Liu and K.A. Darling, “Coherent, Oxygen-Rich Nano-Clusters In Fe-1at%Zr Alloy”, Microsc. Microanal. 18 (Suppl 2), 2012, 1888-1889 http://dx.doi.org/10.1017/S1431927612011294

290. J. J. Han, C. P. Wang, X. J. Liu, Y. Wang and Z. K. Liu, “First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for gamma-M23C6 (M = Fe, Cr) compounds,” J. Phys.: Condens. Matter, 24 (2012) 505503. http://dx.doi.org/10.1088/0953-8984/24/50/505503

289. S. L. Shang, C. L. Zacherl, H. Z. Fang, Y. Wang, Y. Du, and Z. K. Liu, “Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys”, J. Phys.: Condens. Matter 24 (2012) 505403. http://dx.doi.org/10.1088/0953-8984/24/50/505403

288. C. M. Brooks, R. Misra, J. A. Mundy, L. A. Zhang, B. S. Holinsworth, K. R. O’Neal, T. Heeg, W. Zander, J. Schubert, J. L. Musfeldt, Z. K. Liu, D. A. Muller, P. Schiffer, and D. G. Schlom, “The adsorption-controlled growth of LuFe2O4 by molecular-beam epitaxy”, Appl. Phys. Lett. 101, 132907 (2012) http://link.aip.org/link/doi/10.1063/1.4755765

287. A. Saengdeejing, J. E. Saal, V. R. Manga, Z. K. Liu, “Defects in boron carbide: First-principles calculation and CALPHAD modeling”, Acta Mater. 60 (2012) 7207-7215. http://dx.doi.org/10.1016/j.actamat.2012.09.029

286. S. K. Yang, B. Kiraly, W. Y. Wang, S. L. Shang, B. Q. Cao, H. B. Zeng, Y. H. Zhao, W. Z. Li, Z. K. Liu, W. P. Cai, and T. J. Huang, “Fabrication and Characterization of Beaded SiC Quantum Rings with Anomalous Red Spectral Shift,” Adv. Mater. 2012, 24, 5598–5603. http://dx.doi.org/10.1002/adma.201202286

285. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Electron localization morphology of the basal-plane stacking faults in Mg: A first-principles study”, Chem. Phys. Lett. 551 (2012) 121–125. http://dx.doi.org/10.1016/j.cplett.2012.09.028

284. M. Mantina, Y. Wang, R. Arroyave, S. L. Shang, L. Q. Chen, Z. K. Liu, “First-principles Approach to Transition States of Diffusion”, J. Phys.: Condens. Matter 24 (2012) 305402. http://dx.doi.org/10.1088/0953-8984/24/30/305402

283. S. L. Shang, D. E. Kim, C. L. Zacherl, Y. Wang, Y. Du, and Z. K. Liu, “Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations”, J. Appl. Phys. 112 (2012) 053515. http://dx.doi.org/10.1063/1.4749406

282. W. Y. Wang, S. L. Shang, H. Z. Fang, H. Zhang, Y. Wang, S. Mathaudhu, X. Hui and Z. K. Liu, “Effect of composition on atomic structure,diffusivity and viscosity of liquid Al-Zr alloys”, Metall. Mater. Trans. A, 43 (2012) 3471-3480, http://dx.doi.org/10.1007/s11661-011-1054-8

281. A. J. Wang, S. L. Shang, Y. Du, L. Chen, J. C. Wang, and Z. K. Liu, “Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: A first-principles study”, J. Mater. Sci. 47 (2012) 7621-7627. http://dx.doi.org/10.1007/s10853-011-6223-z

280. Z. K. Liu, X Li, and Q. M. Zhang, “Maximizing Coexisting Phases Near Invariant Critical Points for Giant Electrocaloric and Electromechanical Responses in Ferroelectrics”, App. Phys. Lett. 101, 082904 (2012) http://dx.doi.org/10.1063/1.4747275

279. S. L. Shang, L. G. Hector, Jr., S. Q. Shi, Y. Qi, Y. Wang, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory”, Acta Mater. 60 (2012) 5204-5216. http://dx.doi.org/10.1016/j.actamat.2012.06.006

278.  A. C. Lieser, C. L. Zacherl, A. Saengdeejing, Z. K. Liu, and L. J. Kecskes, “First-principles calculations and thermodynamic re-modeling of the Hf-W system”, CALPHAD 38 (2012) 92-99. http://dx.doi.org/10.1016/j.calphad.2012.04.005

277.  G. Sheng, S. Bhattacharyya, H. Zhang, K. Chang, S. L. Shang, S.N. Mathaudhu, Z. K. Liu and L. Q. Chen, “Effective elastic properties of polycrystals based on phase-field description” Mater. Sci. Eng. A, 554(2012), 67-71. http://dx.doi.org/10.1016/j.msea.2012.06.012

276. Z. K. Liu, Z. G. Mei, Y. Wang, and S. L. Shang, “Nature of ferroelectric-paraelectric transition”, Philos. Mag. Lett. 92 (2012) 399-407. http://dx.doi.org/10.1080/09500839.2012.683541

275.  Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu, “First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3″, Surface science 606, 1422 (2012).  http://dx.doi.org/10.1016/j.susc.2012.05.006

274. Y. Wang, S. L. Shang, Z. K. Liu, and L. Q. Chen, “Mixed-space approach for calculation of vibration-induced dipole-dipole interactions”,  Phys. Rev. B 85, 224303(2012). http://link.aps.org/doi/10.1103/PhysRevB.85.224303

273. C. L. Zacherl, S. L. Shang, A. Saengdeejing, and Z. K. Liu, “Phase stability and thermodynamic modeling of the Re-Ti system supplemented by first-principles calculations”, CALPHAD, 38, (2012) 71-80, http://dx.doi.org/10.1016/j.calphad.2012.05.001.

272. A. Leineweber, F. Lienert, S. L. Shang, Z. K. Liu, and E. J. Mittemeijer, “Ni3N compound layers produced by gaseous nitriding of nickel substrates; layer growth, macrostresses and intrinsic elastic anisotropy”, J. Mater. Res., 27 (2012) 1531-1541.  http://dx.doi.org/10.1557/jmr.2012.40

271. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu. “First-principles calculations of interfacial and segregation energies in a-Cr2O3″. J. Phys.: Condens. Matter 24 (2012) 225001.  http://dx.doi.org/10.1088/0953-8984/24/22/225001

270. G. Sheng, J. M. Hu, J. X. Zhang, Y. L. Li, Z. K. Liu and L. Q. Chen, “Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films”, Acta Materialia 60 (2012) 3296–3301. http://dx.doi.org/10.1016/j.actamat.2012.03.003

269. A. J. Wang, S. L. Shang, D. D. Zhao, J. Wang, L. Chen, Y. Du, Z. K. Liu, T. Xu, and S. Q. Wang, “Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations”, CALPHAD 37  (2012) 126-131. http://dx.doi.org/10.1016/j.calphad.2012.02.008

268. A. Leineweber, S. L. Shang, Z. K. Liu, M. Widenmeyer, and R. Niewa, “Crystal structure determination of Hägg carbide c-Fe5C2 by first-principles calculations and Rietveld refinement”, Z. Kristallogr. 227 (2012) 207-220. http://dx.doi.org/10.1524/zkri.2012.1490

267. S. L. Shang, W. Y. Wang, Y. Wang, Y. Du, J. X. Zhang, A. D. Patel, and Z. K. Liu, “Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation”, J. Phys.: Condens. Matter 24 (2012) 155402. http://dx.doi.org/10.1088/0953-8984/24/15/155402

266. D. E. Kim, S. L. Shang, and Z. K. Liu, “Effects of alloying elements on thermal expansions of γ-Ni and γ’-Ni3Al by first-principles calculations”, Acta Mater. 60 (2012) 1846-1856         http://dx.doi.org/10.1016/j.actamat.2011.12.005

265. H. Z. Fang, W. Y. Wang, Paul D. Jablonski and Z. K. Liu,”Effects of reactive elements on the structure and diffusivity of liquid chromia: An ab initio molecular dynamics study”, Phys. Rev. B, 85, 014207 (2012), http://dx.doi.org/10.1103/PhysRevB.85.014207

264. S. L. Shang, Y. Wang, Z. G. Mei, X. D. Hui, and Z. K. Liu, “Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4 (M = Mn, Fe, Co, and Ni): A comparative first-principles study”,  J. Mater. Chem.,22(2012)1142-1149, http://dx.doi.org/10.1039/C1JM13547C

263. H. Zhang, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, “Thermodynamic properties of Laves phase in the Mg-Al-Ca system at finite temperature from first-principles”, Intermetallics 22 (2012) 17-23, http://dx.doi.org/10.1016/j.intermet.2011.08.019

262. J. Wróbel, L. G. Hector Jr., W. Wolf, S. L. Shang, Z. K. Liu, and K. J. Kurzydlowski, “Thermodynamic and mechanical properties of lanthanum – magnesium phases from density functional theory”, J. Alloys Compd. 512 (2012) 296-310. http://dx.doi.org/10.1016/j.jallcom.2011.09.085

2011

261. Y. Wang, C. L. Zacherl, S. L. Shang, L.-Q. Chen, and Z.-K. Liu, “Phonon dispersions in random alloys: A formulism based on SQS force constants”, 2011 J. Phys.: Condens. Matter 23 485403 doi:10.1088/0953-8984/23/48/485403

260. J. Wang, S. L. Shang, Y. Wang, Z. G. Mei, Y. F. Liang, Y. Du, and Z. K. Liu, “First-principles calculations of binary Al compounds: enthalpies of formation and elastic properties”,  CALPHAD, 35 (2011) 562–573. http://dx.doi.org/10.1016/j.calphad.2011.09.009

259. A. M. Elmadani, D. J. Green, Z. G. Mei, Z. K. Liu, and S. Dynan, “Effect of Lead Oxide Vapor on the Strength of Alumina”, Int. J. Appl. Ceram. Technol., 8 [6] 1517–1524 (2011) http://dx.doi.org/10.1111/j.1744-7402.2011.02619.x

258. J. C. Wu, J. Zheng, C. L. Zacherl, P. Wu, Z. K. Liu, and R. Xu, Hybrid functionals study of band bowing, band edges and electronic structures of Cd1-xZnxS solid solution, The Journal of Physical Chemistry: C, 2011, 115, 19741–19748, http://dx.doi.org/10.1021/jp204799q

257. A. Saengdeejing, Y. Wang, and Z. K. Liu, “Effect of carbon on lattice parameters of the MgB2 thin films: A computational study”, Physica C, 471 (19-20), 2011, 553-557, http://dx.doi.org/10.1016/j.physc.2011.07.002

256. S. L. Shang, L. G. Hector Jr., Y. Wang, and Z. K. Liu, “Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti”, Phys. Rev. B 83 (2011) 224104, http://dx.doi.org/10.1103/PhysRevB.83.224104

255. Y. Wang, S. L. Shang, L. Q. Chen and Z. K. Liu, “Magnetic Excitation and Thermodynamics of BaFe2As2″  Int J. Quantum Chem. 111, 3565-3570 (2011), http://dx.doi.org/10.1002/qua.22865

254. X. S. Zhao, S. L. Shang, Z. K. Liu, and J. Y. Shen, “Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations”, J. Nucl. Mater., 415 (1), 2011, pp. 13-17,    http://dx.doi.org/10.1016/j.jnucmat.2011.05.016.

253. Y. F. Liang, S. L. Shang, J. Wang, Y. Wang, F. Ye, J. P. Lin, G. L. Chen, and Z. K. Liu, “First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds”,  Intermetallics, 19(10), 2011, pp. 1374-1384,  http://dx.doi.org/10.1016/j.intermet.2011.04.009

252. Z. G. Mei, Y. Wang, S. L. Shang, and Z. K. Liu, “First-principles study of the lattice dynamics and thermodynamics of TiO2 polymorphs”, Inorg. Chem., 2011, 50 (15), pp 6996-7003, http://pubs.acs.org/doi/abs/10.1021/ic200349p

251. Jianchuan Wang, Yong Du, Honghui Xu, Chao Jiang, Yi Kong, Lixian Sun, Zi-Kui Liu, “Native defects in LiNH2: A first-principles study”, Phys. Rev. B 84 (2011) 024107, http://dx.doi.org/10.1103/PhysRevB.84.024107

250. Zi-Kui Liu, Yi Wang, and Shun-Li Shang, “Origin of Negative Thermal Expansion Phenomenon in Solids”, Scr. Mater. 65 (8), 2011, 664-667, http://dx.doi.org/10.1016/j.scriptamat.2011.07.001

249. W. Y. Wang, H. Z. Fang, S. L. Shang, H. Zhang, Y. Wang, X. Hui, S. Mathaudhu, and Z. K. Liu, “Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations”, Physica B: Condensed Matter, 406 (2011), 3089-3097, http://dx.doi.org/10.1016/j.physb.2011.05.013

248. D. E. Kim, J. E. Saal, L. Zhou, S. L. Shang, Y. Du, and Z. K. Liu, “Thermodynamic Modeling of the Fcc Order/Disorder Transformations in the Co-Pt System”, CALPHAD, 35(3) (2011), pp. 323-330, http://dx.doi.org/10.1016/j.calphad.2011.04.005

247. S. L. Shang, Y. Wang, D. E. Kim, C. L. Zacherl, Y. Du, and Z. K. Liu, “Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1-xPtx alloys from first-principles calculations”, Phys. Rev. B, Vol. 83, 2011, 144204, http://dx.doi.org/10.1103/PhysRevB.83.144204

246. Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, “First-principles lattice dynamics and heat capacity of BiFeO3″, Acta Mater. 59 (2011)  4229-4234. http://dx.doi.org/10.1016/j.actamat.2011.03.047

245. S. L. Shang, J. Wang, Y. Wang, Y. Du, and Z. K. Liu, “Phonon and thermodynamic properties of Al-Mn compounds: A first-principles study”,  Comput. Mater. Sci., Vol. 50, 2011, 2096-2103 http://dx.doi.org/10.1016/j.commatsci.2011.02.015

244. J. Wang, H.H. Xu, S.L. Shang, L.J. Zhang, Y. Du, W.Q. Zhang, S.H. Liu, P.S. Wang, and Z. K. Liu, “Experimental investigation and thermodynamic modeling of the Cu-Si-Zn system with the refined description for the Cu-Zn system”, CALPHAD, 35 (2011) 191-203, http://dx.doi.org/10.1016/j.calphad.2011.02.001

243. S. Ganeshan, L. G. Hector Jr., and Z. K. Liu, “First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model”, Acta. Mat. 59 (2011) 3214-3228,  http://dx.doi.org/10.1016/j.actamat.2011.01.062

242. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Thermodynamics of multiferroic BiFeO3: Applications for the deposition of BiFeO3 thin films”, App. Phys. Lett. Vol. 98 (2011), 131904, http://dx.doi.org/10.1063/1.3573809

241. D. E. Kim, V. R. Manga, S. N. Prins and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Al-Pt binary system”, CALPHAD, 35 (2011), pp. 20-29,http://dx.doi.org/10.1016/j.calphad.2010.10.008

240. Y. Wang, J. E. Saal, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu,”Effects of Spin Structures on Fermi Surface Topologies in BaFe2As2″, Solid State Commun. 151, 272 (2011), http://dx.doi.org/10.1016/j.ssc.2010.12.012

2010

239. C. Y. Yu, X. D. Hui, X. H. Chen, X. J. Liu, D. Y. Lin, Z. K. Liu and G. L. Chen, “Ab initio molecular dynamics simulation of the atom packing and density of Al-Ni amorphous alloys,” Science China-Technological Sciences, Vol.53, 2010, 3175-3182, http://dx.doi.org/10.1007/s11431-010-4173-3

238. S. L. Shang, J. E. Saal, Z. G. Mei, Y. Wang, and Z. K. Liu, “Magnetic thermodynamics of fcc Ni from first-principles partition function approach”, J. Appl. Phys., Vol. 108, 2010, 123514, http://dx.doi.org/10.1063/1.3524480

237. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, “First-principles thermochemistry and CALPHAD thermodynamic modeling of the Al2O3-Nd2O3-SiO2-Y2O3 pseudo-quaternary system”, J. Am. Cer. Soc., Vol. 93 Issue 12, (2010) 4158-4167, http://dx.doi.org/10.1111/j.1551-2916.2010.03993.x

236. V. R. Manga, J. E. Saal, Y. Wang, V. H Crespi, and Z. K. Liu,”Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al”, J. Appl. Phys., 108, 103509 (2010), http://dx.doi.org/10.1063/1.3513988

235. S. Ganeshan, L.G. Hector, Jr., and Z. K. Liu, “First-principles study of self-diffusion in hcp Mg and Zn”, Comput. Mater. Sci. Vol. 50, (2010), 301-307, http://dx.doi.org/10.1016/j.commatsci.2010.08.019

234. Y. Wang, J. J. Wang, J. E. Saal, S. L. Shang, L. -Q. Chen, and Z. K. Liu, “Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach”, Phys. Rev. B 82, 172503 (2010) http://dx.doi.org/10.1103/PhysRevB.82.172503

233. J. E. Saal, Y. Wang, S. L. Shang, Z. K. Liu, “Thermodynamic Properties of Co3O4 and Sr6Co5O15 from First-Principles”, Inorg. Chem., 2010, 49 (22), pp 10291–10298, http://dx.doi.org/10.1021/ic100835a

232. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, “Phase transitions and domain stabilities in biaxially strained (001) SrTiO3 epitixal thin films” J. Appl. Phys., 108, 084113 (2010) http://dx.doi.org/10.1063/1.3488636

231. Y. Wang, J. E. Saal, Z. G. Mei, P. Wu, J. Wang, S. L. Shang, Z. K. Liu, and L. Q. chen, “A First-Principles Scheme to Phonons of High Temperature Phase: No Imaginary Modes for Cubic SrTiO3″ Appl. Phys. Lett. 97, 162907 (2010) http://dx.doi.org/10.1063/1.3505338

230. Y. Wang, S. L. Shang, H. Zhang, L. -Q. Chen, and Z. K. Liu, “Thermodynamic Fluctuations in Magnetic States: Fe3Pt as a Prototype”, Phil. Mag. Lett. Vol. 90, 2010, 851-859.http://dx.doi.org/10.1080/09500839.2010.508446

229. C. L. Zacherl, J. E. Saal, Y. Wang, and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Re-Y system with extension to the Ni-Re-Y system”, Intermetallics, Vol. 18, (2010) 2412-2418. http://dx.doi.org/10.1016/j.intermet.2010.08.032

228. M. N. Task, D. E. Kim, Z. K. Liu, B. Gleeson, F. S. Pettit, G. H. Meier, “Phase Stability and Oxidation Behavior of an Alumina Scale-Forming NiCrAlY Alloy”, Oxid. Met. 74 (3-4) 179-191 (2010) http://dx.doi.org/10.1007/s11085-010-9206-6

227. S. L. Shang, H. Zhang, Y. Wang, and Z. K. Liu, “Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations”, J. Phys.: Condens. Matter, Vol. 22, 2010, 375403. http://dx.doi.org/10.1088/0953-8984/22/37/375403

226. Y. Wang, J. E. Saal, J. J. Wang, A. Saengdeejing, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles”, Phys. Rev. B, (Rapid Communication) 82, 081104 (2010). http://dx.doi.org/10.1103/PhysRevB.82.081104

225. S. L. Shang, Y. Wang, and Z. K. Liu, “Thermodynamic fluctuations among magnetic states from first-principles phonon calculations: The case of bcc Fe”, Phys. Rev. B, Vol. 82, 2010, 014425, http://dx.doi.org/10.1103/PhysRevB.82.014425

224. Z. K. Liu, H. Zhang, S. Ganeshan, Y. Wang , and S. N. Mathaudhu, “Computational Modeling of Effects of Alloying Elements on Elastic Coefficients”, Scr. Mater. 63 (2010) 686–691 http://dx.doi.org/10.1016/j.scriptamat.2010.03.049

223. Y. Wang, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu, “Effects of Spin Structures on Phonons in BaFe2As2″, Appl. Phys. Lett. 97, 022504 (2010), http://dx.doi.org/10.1063/1.3464166

222. S. H. Lee, V. R. Manga, and Z. K. Liu, “Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics” Int. J. Hydrogen. Energy, 35 (13) 2010, 6812-6821, http://dx.doi.org/10.1016/j.ijhydene.2010.04.014

221. J. H. Lee, X. Ke, R. Misra, J. F. Ihlefeld, X. S. Xu, Z. G. Mei, T. Heeg, M. Roeckerath, J. Schubert, Z. K. Liu, J.L. Musfeldt, P. Schiffer, and D.G. Schlom, “Adsorption-controlled growth of BiMnO3 thin films by molecular-beam epitaxy” Appl. Phys. Lett. 96 (2010), 262905, http://dx.doi.org/10.1063/1.3457786

220. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3″, J. Phys. Cond. Mat. 22 (2010) 295404, http://dx.doi.org/10.1088/0953-8984/22/29/295404

219. X. Hui, S. N. Liu, S. J. Pang, L. C. Zhuo, T. Zhang, G. L. Chen, Z. K. Liu, “High zirconium based bulk metallic glasses with large plasticity”, Scr. Mater., Vol. 63 (2), 2010, 239-242, http://dx.doi.org/10.1016/j.scriptamat.2010.03.065

218. S. L. Shang, A. Saengdeejing, Z. G. Mei, D. E. Kim, H. Zhang, S. Ganeshan, Y. Wang, and Z. K. Liu, “First-principles calculations of pure elements: Equations of state and elastic stiffness constants”, Comput. Mater. Sci., Vol. 48 (4), 2010, 813-826 http://dx.doi.org/10.1016/j.commatsci.2010.03.041

217. S. Ganeshan, S. L. Shang, Y. Wang, Z. K. Liu, “Temperature dependent elastic coefficients of Mg2X (X= Si, Ge, Sn, Pb) compounds from first-principles calculations”, J. Alloy. Compd., Vol. 498 (2), 2010, 191-198 http://dx.doi.org/10.1016/j.jallcom.2010.03.153

216. H. Zhang, S. L. Shang, Y. Wang, A. Saengdeejing, L. Q. Chen, Z. K. Liu, “First-principles calculations of elastic, phonon and thermodynamic properties of Al12Mg17″, Acta Mater., Vol. 58 (11), 2010, 4012-4018 http://dx.doi.org/10.1016/j.actamat.2010.03.020

215. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, “A modified Landau-Devonshire thermodynamic potential for strontium titanate” Appl. Phys. Lett., 96, 232902 (2010) http://dx.doi.org/10.1063/1.3442915

214. Y. Wang, J. J. Wang, H. Zhang, V. R. Manga, S. L. Shang, L. Q. Chen, and Z. K. Liu, “A First-principles Approach to Elasticity at Finite Temperatures”, J. Phys. Cond. Mat. 22 (2010) 225404, http://dx.doi.org/10.1088/0953-8984/22/22/225404

213. Y. Wang, L. Q. Chen, Z. K. Liu, and S. N. Mathaudhu, “First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium”, Scr. Mater. 62 (2010) 646–649, http://dx.doi.org/10.1016/j.scriptamat.2010.01.014

212. A. J. Wang, S. L. Shang, Y. Du, Y. Kong, L. J. Zhang, L. Chen, D. D. Zhao, and Z. K. Liu, “Sturctural and elastic properties of cubic and hexagonal TiN and AlN from first-princiles calculations”, Comput. Mater. Sci., Vol. 48, 2010, 705-709, http://dx.doi.org/10.1016/j.commatsci.2010.03.014

211. D. E. Kim, S. L Shang, and Z. K. Liu, “Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations”, Intermetallics, Vol. 18 (2010) 1163-1171 http://dx.doi.org/10.1016/j.intermet.2010.02.024

210. Y. Wang, J. J. Wang, W. Y. Wang, Z. G. Mei, S. L. Shang, L. Q. Chen, and Z. K. Liu, “A Mixed-space Scheme to the Direct Method for Phonons in Polar Materials”, J. Phys. Cond. Mat. (Fast Track Communication) 22 (2010) 202201, http://dx.doi.org/10.1088/0953-8984/22/20/202201

209. A. Saengdeejing, Y. Wang, and Z. K. Liu, “Structural and Thermodynamic Properties of Compounds in the Mg-B-C system from First-principles Calculations”, Intermetallics, Vol. 18 (2010) 803-808. http://dx.doi.org/10.1016/j.intermet.2009.12.015

208. S. L. Shang, Y. Wang, Y. Du, and Z. K. Liu, “Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles”, Intermetallics, 18 (2010) 961-964. http://dx.doi.org/10.1016/j.intermet.2010.01.011

207. G. Sheng, T. Wang, Q. Du, K. G. Wang, Z. K. Liu, and L. Q. Chen, “Coarsening kinetics of a two phase mixture with highly disparate diffusion mobility”, Commun. Comput. Phys., 8 (2010) 249-264, http://dx.doi.org/10.4208/cicp.160709.041109a

206. S. H. Lee and Z. K. Liu, “First-principles calculations and thermodynamic modeling of Cs-In system”, CALPHAD, 34 (2010) 134-137, http://dx.doi.org/10.1016/j.calphad.2010.01.005

205. H. Zhang, Y. Wang, S. L. Shang, C. Ravi, C. Wolverton, L. Q. Chen, Z. K. Liu, “Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: first-principles phonon calculations and thermodynamic modeling”, CALPHAD, 34 (2010) 20-25, http://dx.doi.org/10.1016/j.calphad.2009.10.009

204. J. E. Saal, S. L. Shang, Y. Wang and Z. K. Liu, “Magnetic phase transformations of FCC and HCP Co at zero Kelvin”, J. Phys. Cond. Mat, 22 (2010) 096006, http://dx.doi.org/10.1088/0953-8984/22/9/096006

203. S. L Shang, Y. Wang, D. E. Kim, and Z. K. Liu, “First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al”, Comput. Mater. Sci., Vol. 47, 2010, 1040-1048, http://dx.doi.org/10.1016/j.commatsci.2009.12.006.

202. J. Valdes, S. L. Shang, Z. K. Liu, P. King, and X. B. Liu, “Quenching differential thermal analysis and thermodynamic calculation to determine partition coefficients of solute elements in simplified Ni-base superalloys”, Metall. Mater. Trans. A, Vol.41A, 2010, 487-498, http://dx.doi.org/10.1007/s11661-009-0132-7

2009

201. M. Mantina, L. Q. Chen, and Z. K. Liu, “Predicting Diffusion Coefficients from First-principles via Eyring’s Reaction Rate Theory”, Defect and Diffusion Forum, Vol. 294 (2009) pp 1-13, http://dx.doi.org/10.4028/www.scientific.net/DDF.294.1

200. Z. K. Liu, “First-Principles Calculations and CALPHAD modeling of Thermodynamics”, J. Phase Equilib. Diffus., Vol. 30, 2009, 517-534 http://dx.doi.org/10.1007/s11669-009-9570-6

199. M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, “3d transition metal impurities in aluminum: A first-principles study”, Phys. Rev. B., 80, 184111 (2009), http://dx.doi.org/10.1103/PhysRevB.80.184111

198. A. Wang, L. Zhou, Y. Kong, Y. Du, Z. K. Liu, S. L. Shang, Y. Ouyang, J. Wang, L. Zhang, J. Wang, “First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems”, CALPHAD, Vol.33, 2009, 769-772, http://dx.doi.org/10.1016/j.calphad.2009.10.007

197. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Solution-based Thermodynamic Modeling of the Ni-Ta and Ni-Mo-Ta Systems using First-Principle Calculations”, CALPHAD,Vol.33, 2009, 631-641, http://dx.doi.org/10.1016/j.calphad.2009.06.006

196. D. E. Kim, S. L. Shang, Z. K. Liu, “Effects of alloying elements on elastic properties of Ni by first-principles calculations”, Comput. Mater. Sci., Vol.47, 2009, 254-260, http://dx.doi.org/10.1016/j.commatsci.2009.07.014

195. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti”, Phys. Rev. B.,http://dx.doi.org/10.1103/PhysRevB.80.104116 Vol. 80, 2009, 104116,

194. Z. K. Liu, “A Materials Research Paradigm Driven by Computation”, JOM, Vol. 61(10), 2009, 18-20, http://dx.doi.org/10.1007/s11837-009-0143-2

193. J. Wang, Y. Du, H. Xu, L. Sun, and Z. K Liu, “Diffusion of hydrogen vacancy in Na3AlH6,” Appl. Phys. Lett., 95, 111910 (2009), http://dx.doi.org/10.1063/1.3225152

192. A. G. Garay, Trápaga, Z. K. Liu, R. Arróyave, “Thermodynamic Modeling of the Si–Sr System”, CALPHAD, Vol. 33, 2009, 550-556, http://dx.doi.org/10.1016/j.calphad.2009.07.001

191. S. L. Shang, G. Sheng, Y. Wang, L. Q. Chen, and Z. K. Liu, “Elastic properties of cubic and rhombohedral BiFeO3 from first-principles calculations”, Phys. Rev. B., Vol. 80, 2009, 052102, http://dx.doi.org/10.1103/PhysRevB.80.052102

190. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Thermodynamic Framework for a System with Itinerant-Electron Magnetism”, J. Phys.: Condens. Matter, Vol.21, 2009, 326003, http://dx.doi.org/10.1088/0953-8984/21/32/326003

189. J.F. Ihlefeld, W. Tian, Z. K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, “Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors,” IEEE Trans. Ultrason. Ferroelectr. Freq. Control,, 56 (8), 1528-1533 (2009), http://dx.doi.org/10.1109/TUFFC.2009.1216

188. M. Mantina, Y. Wang, L. Q. Chen, Z. K. Liu, and C. Wolverton, “First-Principles Impurity Diffusion Coefficients”, Acta Mater., Vol. 57, 2009, 4102-4108, http://dx.doi.org/10.1016/j.actamat.2009.05.006

187. W. Xiong, Y. Kong, Y. Du, Z. K. Liu, M. Selleby and W. H. Sun, “Thermodynamic investigation of the galvanizing systems, I: Refinement of the thermodynamic description for the Fe-Zn system,” CALPHAD, Vol.33, 2009, 433-440, http://dx.doi.org/10.1016/j.calphad.2009.01.002

186. S. Ganeshan, S. L. Shang, Y. Wang and Z. K. Liu “Effect of alloying elements on the elastic properties of Mg from first-principles calculations”, Acta Mater., Vol. 57, 2009, 3876-3884, http://dx.doi.org/10.1016/j.actamat.2009.04.038

185. H. Zhang, S. L. Shang, J. E. Saal, A. Saengdeejing, Y. Wang, L. Q. Chen, Z. K Liu, “Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations”, Intermetallics, Vol. 17, 2009, 878-885, http://dx.doi.org/10.1016/j.intermet.2009.03.017

184. S. Lee, G. A. Rossetti, Z. K. Liu, and C. A. Randall, “Evaluation of Landau coefficients and intrinsic ferroelectric properties in nonstoichiometric perovskite oxide Ba1−xTi1−yO3−x−2y“, J. Appl. Phys., Vol.105, 2009, 093519. http://dx.doi.org/10.1063/1.3109210

183. S. L. Shang, L. G. Hector, Jr., Y. Wang, H. Zhang, and Z. K. Liu, “First-principles study of elastic and phonon properties in the heavy fermion compound CeMg”, J. Phys.: Condens. Matter, Vol. 21, 2009, 246001. http://dx.doi.org/10.1088/0953-8984/21/24/246001

182. J. Preussner, S. Prins, R. Volkl, Z. K. Liu and U. Glatzel, “Determination of phases in the system chromium-platinum (Cr-Pt) and thermodynamic calculations,” Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process., Vol.510-11, 2009, 322-327, http://dx.doi.org/10.1016/j.msea.2008.10.059

181. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin”, Phys. Rev. B., 79, 134102 (2009), http://dx.doi.org/10.1103/PhysRevB.79.134102

180. H. Z. Fang, X. Hui, G. L. Chen and Z. K. Liu, “Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass”, Appl. Phys. Lett., 94, 091904 (2009), http://dx.doi.org/10.1063/1.3086885

179. S. Ganeshan, S. L. Shang, H. Zhang, Y. Wang, M. Mantina and Z. K. Liu, “Elastic constants of binary Mg compounds from first-principles calculations”, Intermetallics, 17 (2009) 313–318, http://dx.doi.org/10.1016/j.intermet.2008.11.005

178. W. J. Golumbfskie, S. N. Prins, T. J. Eden and Z. K. Liu, “Predictions of the Al-rich region of the Al-Co-Ni-Y System Based Upon First-Principles and Experimental Data”, CALPHAD, 33 (2009) 124-135, http://dx.doi.org/10.1016/j.calphad.2008.09.001

177. X. Hui, H. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, J. Y. Qin, Z. K. Liu, “Atomic Structure of Zr41Ti14Cu12.5Ni10Be22.5 Bulk Metallic Glass Alloy”, Acta Mater., 57 (2009) 376–391, http://dx.doi.org/10.1016/j.actamat.2008.09.022

176. S. Lee, C. A. Randall and Z. K. Liu, “Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO3″, J. Am. Ceram. Soc. 92, 222–228 (2009) http://dx.doi.org/10.1111/j.1551-2916.2008.02859.x

175. W.M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L.Q. Chen, “A Fourier Spectral Moving Mesh Method for the Cahn-Hilliard Equation with Elasticity”, Commun. Comput. Phys., Vol. 5, 2009, 582-599, (Online Access)

2008

174. S. L. Shang, S. Ganeshan, H. Zhang, and Z. K. Liu, “The development and application of a thermodynamic database for magnesium alloys”, JOM, Vol. 60, No. 12, 2008, 45-47. http://dx.doi.org/10.1007/s11837-008-0165-1

173. Z. K. Liu, “Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part I,” JOM, Vol.60, 2008, No. 12, 31-31. http://dx.doi.org/10.1007/s11837-008-0162-4

172. G. Sheng, J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu and L. Q. Chen, “Misfit strain–misfit strain diagram of epitaxial BaTiO3 thin films: thermodynamic calculations and phase-field simulations”, Appl. Phys. Lett., 93, 232904 (2008) http://dx.doi.org/10.1063/1.3039410

171. R. Gao, X. Hui, H. Z. Fang, X. J. Liu, G. L. Chen and Z. K. Liu, “Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics”, Comput. Mater. Sci., Vol. 44, 2008, 802–806, http://dx.doi.org/10.1016/j.commatsci.2008.05.031

170. T. Wang, G. Sheng, Z. K. Liu and L. Q. Chen, “Coarsening Kinetics of γ’ Precipitates in Ni-Al-Mo System”, Acta Mater., Vol. 56, 2008, 5544-5551 http://dx.doi.org/10.1016/j.actamat.2008.07.024

169. H. Z. Fang, X. Hui, G. L. Chen, O. Rolf, Y. H. Liu, Z. K. Liu, “Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes”, Comput. Mater. Sci., Vol. 43, 2008, 1123-1129, http://dx.doi.org/10.1016/j.commatsci.2008.03.011.

168. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Al2O3-Nd2O3 system”, J. Am. Ceram. Soc.,http://dx.doi.org/10.1111/j.1551-2916.2008.02618.x Vol. 91,2008, 3355–3361,

167. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Thermodynamics of the Ce g-α transition: Density-functional study”, Phys. Rev. B, 78, 2008, 104113, http://dx.doi.org/10.1103/PhysRevB.78.104113

166. D. Shin, J. E. Saal and Z. K. Liu, “Thermodynamic modeling of the Cu-Si system”, CALPHAD, Vol. 32, 2008, 520–526, http://dx.doi.org/10.1016/j.calphad.2008.05.003

165. G. Sheng J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu, and L. Q. Chen, “Domain stability of PbTiO3 thin films under anisotropic misfit strains: phase-field simulations”, J. Appl. Phys., Vol. 104, 2008, 054105, http://dx.doi.org/10.1063/1.2974093

164. K. E. Chen, Y. Cui, Q. Li, C. G. Zhuang, Z. K. Liu and X. X. Xi, “Study of MgB2/I/Pb tunnel junctions on MgO (211) substrates,” Appl. Phys. Lett., Vol.93, 2008, 012502, http://dx.doi.org/10.1063/1.2956414

163. H.Z. Fang, X. Hui, G.L. Chen, Z.K. Liu, “Structural evolution of Cu during rapid quenching by ab initio molecular dynamics”, Phys. Lett. A, 372 (2008), 5831-5837, http://dx.doi.org/10.1016/j.physleta.2008.07.022

162. M. Nikolussi, S. L. Shang, T. Gressmann, A. Leineweber, E. J. Mittemeijer, Y. Wang, and Z. K. Liu, “Extreme elastic anisotropy of cementite, Fe3C: first-principles calculations and experimental evidence by X-ray diffraction stress measurements”, Scr. Mater., Vol. 59, 2008, 814-817, http://dx.doi.org/10.1016/j.scriptamat.2008.06.015

161. H. Zhang, Y. Wang, S. Shang, L. Q. Chen, Z. K. Liu, “Thermodynamic modeling of Mg-Ca-Ce system by combining First-Principles and CALPHAD method”, J. Alloy. Compd., Vol. 463, 2008, 294-301, http://dx.doi.org/10.1016/j.jallcom.2007.09.020

160. H. Yang, Y. Liu, C. Zhuang, J. Shi, Y. Yao, S. Massidda, M. Monni, Y. Jia, X. X. Xi, Q. Li, Z. K. Liu, Q. Feng, and H. H. Wen, “Fully Band-Resolved Scattering Rate in MgB2 Revealed by the Nonlinear Hall Effect and Magnetoresistance Measurements”, Phys. Rev. Lett., Vol. 101, 2008, 067001, http://dx.doi.org/10.1103/PhysRevLett.101.067001

159. D. Shin, W. J. Golumbfskie, E. R. Ryba, and Z. K. Liu, “First-principles study of Al-Ni-Y ternary compounds for crystal structure validation”, J. Alloy. Compd., Vol. 462/1-2, 2008, 262-266, http://dx.doi.org/10.1016/j.jallcom.2007.08.010

158. L. Ge, X. Hui, G. L. Chen, Z. K. Liu, “Prediction of glass forming ability in Cu-Zr-Ti ternary amorphous alloys”, Rare Metal Mat. Eng.(in Chinese), Vol.37, 2008, 589-593.

157. S. Lee, C. A. Randall and Z. K. Liu, “Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part II Defect Modeling under Low Oxygen Partial Pressure Conditions”, J. Am. Ceram. Soc., Vol. 91, 2008, 1753-1761, http://dx.doi.org/10.1111/j.1551-2916.2008.02372.x

156. S. Lee, C. A. Randall and Z. K. Liu, “Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part I Defect Energies Under Ambient Air Conditions”, J. Am. Ceram. Soc., Vol. 91, 2008, 1748-1752, http://dx.doi.org/10.1111/j.1551-2916.2008.02297.x

155. X. Hui, F. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, “Icosahedral ordering in Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass”, Appl. Phys. Lett., 92, 2008, 201913, http://dx.doi.org/10.1063/1.2931702

154. X. Hui, X. J. Liu, R. Gao, H. Y. Hou, H. Z. Fang, Z. K. Liu and G. L. Chen, “Atomic structures of Zr-based metallic glasses,” Sci. China Ser. G-Phys. Mech. Astron., Vol.51, 2008, 400-413 (in English), http://dx.doi.org/10.1007/s11433-008-0052-3, Vol. 38, 2008, 404-416, (in Chinese). http://phys.scichina.com/qikan/manage/wenzhang/08zg0406.pdf

153. S. Zhang, Z. K. Liu, and Q. Han, “Thermodynamic modeling of the succinonitrile-water system”, J. Phase Equilib. Diffus., Vol. 29, 2008, 247-251 http://dx.doi.org/10.1007/s11669-008-9283-2

152. Y. Du, J. C. Schuster, Z. K. Liu, R. Hu, P. Nash, W. Sun, W. Zhang, J. Wang, L. Zhang, C. Tang, Z. Zhu, S. Liu, Y. Ouyang, W. Zhang, N. Krendelsberger, “A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments”, Intermetallics, Vol.16, 2008, 554-570. http://dx.doi.org/10.1016/j.intermet.2008.01.003

151. C. He, Y. Du, H.-L. Chen, S. Liu, H. Xu, Y. Ouyang, Z.K Liu “Thermodynamic modeling of the Cu–Mn system supported by key experiments” J. Alloy. Compd., Vol. 457, 2008, 233-238, http://dx.doi.org/10.1016/j.jallcom.2007.03.041

150. M. Mantina, Y. Wang, R. Arroyave, C. Wolverton, L. Q. Chen, Z. K. Liu, “First-principles calculation of self-diffusion coefficients”, Phys. Rev. Lett., Vol. 100, 2008, 215901, http://dx.doi.org/10.1103/PhysRevLett.100.215901

149. J. F. Ihlefeld, N. J. Podraza, Z. K. Liu, T. Heeg, D. G. Schlom, R. W. Collins, R. C. Rai, X. Xu, J. L. Musfeldt, Y. B. Chen, X. Q. Pan, J. Schubert, and R. Ramesh, “Optical band gap of BiFeO3 grown by adsorption-controlled molecular-beam epitaxy”, Appl. Phys. Lett., Vol. 92, 2008, 142908, http://dx.doi.org/10.1063/1.2901160

148. X. Hui, , R. Gao, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, “Short-to-medium-range order in Mg65Cu25Y10 metallic glass”, Phys. Lett. A, Vol. 372, 2008, 3078–3084, http://dx.doi.org/10.1016/j.physleta.2008.01.031

147. K. Teranishi, J. X. Zhang, T. Wang, P. Raghavan, L. Q. Chen, Z. K. Liu, “Readily Regenerable Reduced Microstructure Representations”, Comput. Mater. Sci., Vol. 42, 2008, 368-379, http://dx.doi.org/10.1016/j.commatsci.2007.07.015

146. D. Shin and Z. K. Liu, “Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures”, CALPHAD, Vol. 32, 2008, 74-81, http://dx.doi.org/10.1016/j.calphad.2007.09.002

145. Z. K. Liu, S. Hansen, J. Murray, P. Spencer and J. Saal, “Summary of the CALPHAD XXXVI 2007 conference”, CALPHAD, Vol. 32, 2008, 9-31, http://dx.doi.org/10.1016/j.calphad.2007.11.002

144. S. L. Shang, A. J. Böttger, Z. K. Liu, “The influence of interstitial distribution on phase stability and properties of hexagonal e-Fe6Cx, e-Fe6Ny, and e-Fe6CxNy phases: a first-principles calculation”, Acta Mater., Vol. 56, 2008, 719-725, http://dx.doi.org/10.1016/j.actamat.2007.10.018

143. A. Kozlov, M. Ohno, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, “Phase Equilibria, Thermodynamics and Solidification Microstructures of Mg-Sn-Ca Alloys Part 1. Experimental investigation and thermodynamic modeling of the ternary Mg-Sn-Ca system”, Intermetallics, Vol. 16, 2008, 299-315, http://dx.doi.org/10.1016/j.intermet.2007.10.010

142. L. Ge, X. Hui, E. R. Wang, G. L. Chen, R. Arroyave, Z. K. Liu, “Prediction of the glass forming ability in Cu-Zr binary and Cu-Zr-Ti ternary alloys”, Intermetallics, Vol. 16, 2008, 27-33, http://dx.doi.org/10.1016/j.intermet.2007.07.008

2007

141. H. Yang, Y. Jia, L. Shan, Y. Z. Zhang, H. H. Wen, C. G. Zhuang, Z. K. Liu, Q. Li, Y. Cui and X. X. Xi, “I-V characteristics of the vortex state in MgB2 thin films,” Phys. Rev. B, Vol.76, 2007, 134513. http://dx.doi.org/10.1103/PhysRevB.76.134513

140. S. L. Shang, Y. Wang, Z. K. Liu, C. E. Yang and S. Z. Yin, “Band structure of FeBO3: Implications for tailoring the band gap of nanoparticles”, Appl. Phys. Lett., Vol. 91, 2007, 253115. http://dx.doi.org/10.1063/1.2824869, Selected for Virtual Journal of Nanoscale Science & Technology — January 7, 2008, Volume 17, Issue 1

139. J. E. Saal, S. L. Shang and Z. K. Liu, “The structural evolution of boron carbide via ab initio calculations”, Appl. Phys. Lett.,Vol. 91, 2007, 231915, http://dx.doi.org/10.1063/1.2818661

138. S. Zhang, Q. Han, Z. K. Liu, “Thermodynamic Investigation of Alkali-Metal-Induced High Temperature Embrittlement in Al-Li Alloys,” Adv. Eng. Mater., Vol. 9, 2007, 981-986, http://dx.doi.org/10.1002/adem.200700183

137. D. Shin, A. van de Walle, Y. Wang, Z. K. Liu, “First-principles study of ternary fcc solution phases from special quasirandom structures”, Phys. Rev. B. Vol. 76, 2007, 144204, http://dx.doi.org/10.1103/PhysRevB.76.144204

136. R. S. Beals, Z. K. Liu, J. W. Jones, P. K. Mallick, D. Emadi, D. Schwam and B. R. Powell, “USAMP magnesium powertrain cast components: Fundamental research summary,” JOM, Vol.59 (8), 2007, 43-48. http://dx.doi.org/10.1007/s11837-007-0103-7

135. J. X. Zhang, Y. L. Li, Y. Wang, Z. K. Liu, L. Q. Chen, Y. H. Chu, F. Zavaliche and R. Ramesh, “Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films,” J. Appl. Phys., Vol.101, 2007, 114105. http://dx.doi.org/10.1063/1.2743733

134. Y. Du, J. Wang, J. Zhao, J. C. Schuster, F. Weitzer, R. Schmid-Fetzer, M. Ohno, H. Xua, Z. K. Liu, S. Shang, W. Zhang “Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system”, Int. J. Mater. Res., Vol. 98, 2007, 855-871, http://dx.doi.org/10.3193/146.101547

133. Y. Wang, Z. K. Liu, L. Q. Chen and C. Wolverton, “First-principles calculations of b″-Mg5Si6/a-Al interfaces”, Acta Mater., Vol. 55, 2007, 5934-5947, http://dx.doi.org/10.1016/j.actamat.2007.06.045.

132. T. Gressmann, M. Wohlschlögel, S. Shang, U. Welzel, A. Leineweber, E. J. Mittemeijer, and Z. K. Liu, “Elastic anisotropy of g¢-Fe4N and elastic grain interaction in g¢-Fe4N1-yActa Mater., Vol. 55, 2007, 5833-5843, http://dx.doi.org/10.1016/j.actamat.2007.07.001. layers on a-Fe: first-principles calculations and diffraction stress measurements”,

131. S. Lee, C. A. Randall and Z. K. Liu, “Modified phase diagram for the barium oxide-titanium dioxide system for the ferroelectric barium titanate,” J. Am. Ceram. Soc., Vol.90, 2007, 2589-2594. http://dx.doi.org/10.1111/j.1551-2916.2007.01794.x

130. P.E.A. Turchi, L. Kaufman, S. Zhou and Z. K. Liu, “Thermostatics and kinetics of transformations in Pu-based alloys”, J. Alloy. Compd., Vol. 444–445, 2007, 28–35, http://dx.doi.org/10.1016/j.jallcom.2006.10.046

129. S. Prins, R. Arroyave and Z. K. Liu, “Defect structures and ternary lattice site preference of the B2 phase in the Al–Ni–Ru system”, Acta Mater., Vol. 55, 2007, 4781-4787 http://dx.doi.org/10.1016/j.actamat.2007.04.048

128. S. Shang, Y. Wang, H. Zhang, Z. K. Liu, “Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method”, Phys. Rev. B., Vol. 76, 2007, 052301, http://dx.doi.org/10.1103/PhysRevB.76.052301

127. M. Yang, Y. Zhong, Z. K. Liu, Defect Analysis and Thermodynamic Modeling of LaCoO3-δ, Solid State Ion., Vol. 178, 2007, 1027-1032, http://dx.doi.org/10.1016/j.ssi.2007.04.014.

126. S. Zhou, Y. Wang, F. G. Shi, F. Sommer, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System”, J. Phase Equilib. Diffus., Vol. 28, 2007, 158–166, http://dx.doi.org/10.1007/s11669-007-9022-0.

125. A. Saengdeejing, J. E. Saal, Y. Wang and Z. K. Liu, “Effects of carbon in MgB2 thin films: Intrinsic or extrinsic,” Appl. Phys. Lett., Vol.90, 2007, 151920. http://dx.doi.org/10.1063/1.2717569.

124. L. Ge, X. Hui, G. L. Chen and Z. K. Liu, “Prediction of the glass-forming ability of Cu-Zr binary alloys,” Acta Phys.-Chim. Sin., Vol.23, 2007, 895-899, http://www.whxb.pku.edu.cn/qikan/Cpaper/zhaiyao.asp?bsid=8341, Online English edition at http://dx.doi.org/10.1016/S1872-1508(07)60050-3.

123. D. Shin and Z.K. Liu, “Phase stability of hafnium oxide and zirconium oxide on silicon substrate”, Scr. Mater., Vol. 57, 2007, 201-204 http://dx.doi.org/10.1016/j.scriptamat.2007.04.011.

122. X.X. Xi, A.V. Pogrebnyakov, S.Y. Xu, K. Chen, Y. Cui, E.C. Maertz, C.G. Zhuang, Qi Li, D.R. Lamborn, J.M. Redwing, Z.K. Liu, A. Soukiassian, D.G. Schlom, X.J. Weng, E.C. Dickey, Y.B. Chen, W. Tian, X.Q. Pan, S.A. Cybart, and R.C. Dynes, “MgB2 thin films by hybrid physical–chemical vapor deposition”, Physica C, Vol. 456, 2007, 22-37 http://dx.doi.org/10.1016/j.physc.2007.01.029

121. T. Wang, L.Q. Chen and Z.K. Liu, “Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions”, Metall. Mater. Trans. A, Vol.38A, 2007, 562-569, http://dx.doi.org/10.1007/s11661-007-9091-z

120. S.Y. Hu, J. Murray, H. Weiland, Z.K. Liu and L.Q. Chen, “Thermodynamic Description and Growth Kinetics of Stoichiometric Precipitates in the Phase-Field Approach,” CALPHAD, Vol. 31, 2007, 303-312, http://dx.doi.org/10.1016/j.calphad.2006.08.005

119. S. Shang, T. Wang, and Z. K. Liu, “Thermodynamic modeling of the B-Ca, B-Sr, and B-Ba systems,” CALPHAD, Vol. 31, 2007, 286-291. http://dx.doi.org/10.1016/j.calphad.2006.11.005.

118. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Ni–Cr–Mo based alloys: Part II — Kinetics,” CALPHAD, Vol. 31, 2007,237-248 http://dx.doi.org/10.1016/j.calphad.2006.12.006

117. S. Lee, Z. K. Liu, M. H. Kim, and C. A. Randall, “Influence of Non-Stoichiometry on Ferroelectric Phase Transition in BaTiO3“, J. Appl. Phys., Vol. 101, 2007, 054119, http://dx.doi.org/10.1063/1.2710280

116. S. Shang, Y. Wang, R. Arroyave, and Z. K. Liu, “Phase stability in α- and b-rhombohedral boron”, Phys. Rev. B. Vol. 75, 2007, 092101, http://dx.doi.org/10.1103/PhysRevB.75.092101

115. S. Shang, Y. Wang, and Z. K. Liu, “First-principles elastic constants of α- and q-Al2O3“, Appl. Phys. Lett., Vol. 90, 2007, 101909, http://dx.doi.org/10.1063/1.2711762

114. S. Shang and Z. K. Liu, “Thermodynamics of the B-Ca, B-Sr, and B-Ba systems: Applications for the fabrications of CaB6, SrB6 and BaB6 thin films”, Appl. Phys. Lett., Vol. 90, 2007, 091914, http://dx.doi.org/10.1063/1.2710081

113. S. Shang, Z. J. Liu, and Z. K. Liu, “Thermodynamic modeling of the Ba-Ni-Ti system”, J. Alloy. Compd., Vol. 430, 2007, 188-193, http://dx.doi.org/10.1016/j.jallcom.2006.03.096

112. C. Silva, J. Ågren, M. T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, and Z. K. Liu, “Applications of Computational Thermodynamics – The Extension from Phase Equilibrium to Phase Transformations and other Properties,” CALPHAD, Vol. 31, 2007, 53-74, http://dx.doi.org/10.1016/j.calphad.2006.02.006

111. S. Shang, Y. Wang, and Z. K. Liu, “First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary system: B-Ca, B-Sr, and B-Ba,” Phys. Rev. B, Vol.75, 2007, 024302, http://dx.doi.org/10.1103/PhysRevB.75.024302

110. S. Zhang, Q. Han and Z. K. Liu, “Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys,” Philos. Mag., Vol.87, 2007, 147-157, http://dx.doi.org/10.1080/14786430600941587

2006

109. Z. J. Liu, P. Leicht, Y. X. Liu and Z. K. Liu, “Effect of preheating temperature on the deposition rate of TiCN,” Surf. Coat. Technol., Vol.201, 2006, 2818-2821. http://dx.doi.org/10.1016/j.surfcoat.2006.05.034

108. D. Shin, R. Arroyave and Z. K. Liu, “Thermodynamic modeling of the Hf-Si-O system,” CALPHAD, Vol.30, 2006, 375-386. http://dx.doi.org/10.1016/j.calphad.2006.08.006

107. Y. Yang, S. I. Lee, Z. J. Liu, C. J. Anthony, E. C. Dickey, Z. K. Liu and C. A. Randall, “Effect of local oxygen activity on Ni-BaTiO3 interfacial reactions,” Acta Mater., Vol.54, 2006, 3513-3523 http://dx.doi.org/10.1016/j.actamat.2006.03.025

106. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L. Q. Chen, “Spectral Implementation of Adaptive Moving Mesh Method for Phase-Field Equations,” J. Comput. Phys., Vol. 220, 2006, 498-510. http://dx.doi.org/10.1016/j.jcp.2006.07.013.

105. A. Ohno, A. Kozlov, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, “Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment,” Acta Mater., Vol.54, 2006, 4939-4951. http://dx.doi.org/10.1016/j.actamat.2006.06.017

104. R. Arroyave and Z. K. Liu, “Intermetallics in the Mg-Ca-Sn ternary system: Structural, vibrational, and thermodynamic properties from first principles,” Phys. Rev. B, Vol.74, 2006, 174118. http://dx.doi.org/10.1103/PhysRevB.74.174118

103. M. Zinkevich, S. Geupel, F. Aldinger, A. Durygin, S. K. Saxena, M. Yang and Z. K. Liu, “Phase diagram and thermodynamics of the La2O3-Ga2O3 system revisited,” J. Phys. Chem. Solids, Vol.67, 2006, 1901-1907. http://dx.doi.org/10.1016/j.jpcs.2006.03.012

102. Y. Zhong, J. O. Sofo, A. A. Luo and Z. K. Liu, “Thermodynamics modeling of the Mg-Sr and Ca-Mg-Sr systems,” J. Alloy. Compd., Vol.421, 2006, 172-178. http://dx.doi.org/10.1016/j.jallcom.2005.09.076

101. T. Wang, L. Q. Chen and Z. K. Liu, “First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys,” Mater. Sci. Eng. A, Vol.431, 2006, 196-200. http://dx.doi.org/10.1016/j.msea.2006.05.152

100. Z. K. Liu, L. Q. Chen and K. Rajan, “Linking length scales via materials informatics,” JOM, Vol.58(11), 2006, 42-50. http://dx.doi.org/10.1007/s11837-006-0226-2

99. S. J. Zhang, Q. Y. Han and Z. K. Liu, “Thermodynamic modeling of the Al-Mg-Na system,” J. Alloy. Compd., Vol.419, 2006, 91-97. http://dx.doi.org/10.1016/j.jallcom.2005.10.002

98. Y. Zhong, K. Ozturk, J. O. Sofo and Z. K. Liu, “Contribution of first-principles nergetic to the Ca-Mg thermodynamic modeling,” J. Alloy. Compd., Vol.420, 2006, 98-106. http://dx.doi.org/10.1016/j.jallcom.2005.10.033

97. Y. Zhong, J. Liu, R. A. Witt, Y. H. Sohn and Z. K. Liu, “Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification,” Scr. Mater.,.55, 2006, 573-576. http://dx.doi.org/10.1016/j.scriptamat.2006.03.068 Vol

96. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky and R. Ahuja, “First-principles calculations on MgO: Phonon theory versus mean-field potential approach,” J. Appl. Phys.,.100, 2006, 023533. http://dx.doi.org/10.1063/1.2219081 Vol

95. D. Shin, R. Arroyave, Z. K. Liu and A. Van de Walle, “Thermodynamic properties of binary hcp solution phases from special quasirandom structures,” Phys. Rev. B, Vol.74, 2006, 024204. http://dx.doi.org/10.1103/PhysRevB.74.024204

94. C. Jiang, L. Q. Chen and Z. K. Liu, “First-principles study of constitutional and thermal point defects in B2PdIn,” Intermetallics, Vol.14, 2006, 248-254. http://dx.doi.org/10.1016/j.intermet.2005.05.012

93. W. J. Golumbfskie, R. Arroyave, D. Shin and Z. K. Liu, “Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations,” Acta Mater., Vol.54, 2006, 2291-2304. http://dx.doi.org/10.1016/j.actamat.2006.01.013

92. S. J. Zhang, C. Brubaker, C. Jiang, M. Yang, Y. Zhong, Q. Y. Han and Z. K. Liu, “A combined first-principles calculation and thermodynamic modeling of the F-K-Na system,” Mater. Sci. Eng. A, Vol.418, 2006, 161-171. http://dx.doi.org/10.1016/j.msea.2005.11.037

91. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Ni-Cr-Mo based alloys: Part I – phase stability,” CALPHAD, Vol.30, 2006, 70-87. http://dx.doi.org/10.1016/j.calphad.2005.10.003

90. R. Arroyave and Z. K. Liu, “Thermodynamic modelling of the Zn-Zr system,” CALPHAD, Vol.30, 2006, 1-13. http://dx.doi.org/10.1016/j.calphad.2005.12.006

89. W. Golumbfskie and Z. K. Liu, “CALPHAD/first-principles re-modeling of the Co-Y binary system,” J. Alloy. Compd., Vol.407, 2006, 193-200. http://dx.doi.org/10.1016/j.jallcom.2005.06.037

88. Z. J. Liu, C. McNerny, P. Mehrotra, Y. X. Liu and Z. K. Liu, “Computational investigations of the bonding layer in CVD-coated WC+Co cutting tools,” J. Phase Equilib. Diffus., Vol.27, 2006, 30-33. http://dx.doi.org/10.1361/105497106X92772 or http://www.ingentaconnect.com/content/asm/jped/2006/00000027/00000001/art00006

87. R. Arroyave, A. van de Walle and Z. K. Liu, “First-principles calculations of the Zn-Zr system,” Acta Mater., Vol.54, 2006, 473-482. http://dx.doi.org/10.1016/j.actamat.2005.09.018

86. M. Emelianenko, Z. K. Liu and Q. Du, “A new algorithm for the automation of phase diagram calculation,” Comput. Mater. Sci., Vol.35, 2006, 61-74. http://dx.doi.org/10.1016/j.commatsci.2005.03.004

2005

85. Y. Zhong, M. Yang and Z. K. Liu, “Contribution of first-principles nergetic to Al-Mg thermodynamic modeling,” CALPHAD, Vol.29, 2005, 303-311. http://dx.doi.org/10.1016/j.calphad.2005.08.004

84. D. J. Seol, S. Y. Hu, Z. K. Liu, L. Q. Chen, S. G. Kim and K. H. Oh, “Phase-field modeling of stress-induced surface instabilities in heteroepitaxial thin films,” J. Appl. Phys., Vol.98, 2005, 044910. http://dx.doi.org/10.1063/1.1996856

83. Venimadhav A., A. Soukiassian, D. A. Tenne, Q. Li, X. X. Xi, D. G. Schlom, R. Arroyave, Z. K. Liu, H. P. Sun, X. Q. Pan, M. Lee and N. P. Ong, “Structural and transport properties of epitaxial NaxCoO2 thin films,” Appl. Phys. Lett., Vol.87, 2005, 172104. http://dx.doi.org/10.1063/1.2117619

82. R. Arroyave, D. Shin and Z. K. Liu, “Modification of the thermodynamic model for the Mg-Zr system,” CALPHAD, Vol.29, 2005, 230-238. http://dx.doi.org/10.1016/j.calphad.2005.07.004

81. Z. J. Liu, Z. K. Liu, C. McNerny, P. Mehrotra and A. Inspektor, “Investigations of the bonding layer in commercial CVD coated cemented carbide inserts,” Surf. Coat. Technol.,.198, 2005, 161-164. http://dx.doi.org/10.1016/j.surfcoat.2004.10.112 Vol

80. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, “First-principles investigation of laves phases in Mg-Al-Ca system,” Mater. Sci. Forum, Vol.488-489, 2005, 169-175. http://dx.doi.org/10.4028/www.scientific.net/MSF.488-489.169

79. S. H. Zhou, R. Arroyave, C. A. Randall and Z. K. Liu, “Thermodynamic modeling of the binary barium-oxygen system,” J. Am. Ceram. Soc., Vol.88, 2005, 1943-1948. http://dx.doi.org/10.1111/j.1551-2916.2005.00368.x

78. J. W. Wang, C. Wolverton, S. Muller, Z. K. Liu and L. Q. Chen, “First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al,” Acta Mater.,.53, 2005, 2759-2764. http://dx.doi.org/10.1016/j.actamat.2005.02.035

77. C. Jiang, L. Q. Chen and Z. K. Liu, “First-principles study of constitutional point defects in B2NiAl using special quasirandom structures,” Acta Mater., Vol.53, 2005, 2643-2652. http://dx.doi.org/10.1016/j.actamat.2005.02.026

76. S. H. Zhou, Y. Wang, C. Jiang, J. Z. Zhu, L. Q. Chen and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Ni-Mo system,” Mater. Sci. Eng. A, Vol.397, 2005, 288-296. http://dx.doi.org/10.1016/j.msea.2005.02.037

75. P. E. A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman and Z. K. Liu, “Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys,” Phys. Rev. B,.71, 2005, 094206. http://dx.doi.org/10.1103/PhysRevB.71.094206 Vol

74. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, D. L. Preston, W. Luo, B. Johansson and R. Ahuja, “Mean-field potential calculations of shock-compressed porous carbon,” Phys. Rev. B, Vol.71, 2005, 054110. http://dx.doi.org/10.1103/PhysRevB.71.054110

73. R. Arroyave, D. Shin and Z. K. Liu, “Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system,” Acta Mater., Vol.53, 2005, 1809-1819. http://dx.doi.org/10.1016/j.actamat.2004.12.030

72. Y. Wang, C. Woodward, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Structural stability of Ni-Mo compounds from first-principles calculations,” Scr. Mater., Vol.52, 2005, 17-20. http://dx.doi.org/10.1016/j.scriptamat.2004.09.007

71. K. Ozturk, Y. Zhong, L. Q. Chen, C. Wolverton, J. O. Sofo and Z. K. Liu, “Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system,” Metall. Mater. Trans. A, Vol.36A, 2005, 5-13 http://dx.doi.org/10.1007/s11661-005-0133-0

2004

70. Z. K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, “An integrated framework for multi-scale materials simulation and design,” J. Comput-Aided Mater. Des., Vol.11, 2004, 183–199. http://dx.doi.org/10.1007/s10820-005-3173-2

69. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, “Thermodynamic modeling of the YO1.5-ZrO2 system,” J. Am. Ceram. Soc., Vol.87, 2004, 1559-1566. http://dx.doi.org/10.1111/j.1551-2916.2004.01559.x

68. K. Teranishi, P. Raghavan and Z. K. Liu, “Towards A Grid Enabled System for Multicomponent Materials Design,” 4th IEEE/ACM International Symposium on Cluster Computing and the Grid, (CD-ROM, Refereed with an acceptance rate of 28%), Chicago, Illinois, 2004, http://dx.doi.org/10.1109/CCGrid.2004.1336696

67. T. Wang, J. Z. Zhu, R. A. Mackay, L. Q. Chen and Z. K. Liu, “Modeling of lattice parameter in the Ni-Al system,” Metall. Mater. Trans. A, Vol.35A, 2004, 2313-2321. http://dx.doi.org/10.1007/s11661-006-0211-y

66. C. Jiang, C. Wolverton, J. Sofo, L. Q. Chen and Z. K. Liu, “First-principles study of binary bcc alloys using special quasirandom structures,” Phys. Rev. B, Vol.69, 2004, 214202. http://link.aps.org/abstract/PRB/v69/e214202

65. B. A. Hull, S. E. Mohney and Z. K. Liu, “Thermodynamic modeling of the Ni-Al-Ga-N system,” J. Mater. Res., Vol.19, 2004, 1742-1751. http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=2234&DID=82595&action=detail

64. C. O. Brubaker and Z. K. Liu, “A computational thermodynamic model of the Ca-Mg-Zn system,” J. Alloy. Compd., Vol.370, 2004, 114-122. http://dx.doi.org/10.1016/j.jallcom.2003.08.097

63. J. Z. Zhu, T. Wang, A. J. Ardell, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Three-dimensional phase-field simulations of coarsening kinetics of gamma ‘ particles in binary Ni-Al alloys,” Acta Mater., Vol.52, 2004, 2837-2845. http://dx.doi.org/10.1016/j.actamat.2004.02.032

62. Y. Zhong, C. Wolverton, Y. A. Chang and Z. K. Liu, “A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: unsuspected ground state energies by “rounding up the (un)usual suspects”,” Acta Mater., Vol.52, 2004, 2739-2754. http://dx.doi.org/10.1016/j.actamat.2004.02.022

61. Y. Wang, Z. K. Liu and L. Q. Chen, “Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations,” Acta Mater., Vol.52, 2004, 2665-2671. http://dx.doi.org/10.1016/j.actamat.2004.02.014

60. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen and Z. K. Liu, “Ab initio lattice stability in comparison with CALPHAD lattice stability,” CALPHAD,.28, 2004, 79-90. http://dx.doi.org/10.1016/j.calphad.2004.05.002 Vol

59. X. X. Xi, A. V. Pogrebnyakov, X. H. Zeng, J. M. Redwing, S. Y. Xu, Q. Li, Z. K. Liu, J. Lettieri, V. Vaithyanathan, D. G. Schlom, H. M. Christen, H. Y. Zhai and A. Goyal, “Progress in the deposition of MgB2 thin films,” Supercond. Sci. Technol., Vol.17, 2004, S196-S201. http://www.iop.org/EJ/abstract/0953-2048/17/5/021/

58. J. Z. Zhu, T. Wang, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Quantitative interface models for simulating microstructure evolution,” Acta Mater., Vol.52, 2004, 833-840. http://dx.doi.org/10.1016/j.actamat.2003.10.017

57. Z. K. Liu, “Thermodynamic calculations of carbonitrides in microalloyed steels,” Scr. Mater., Vol.50, 2004, 601-606. http://dx.doi.org/10.1016/j.scriptamat.2003.11.032

2003

56. S. J. Zhang, D. W. Shin and Z. K. Liu, “Thermodynamic modeling of the Ca-Li-Na system,” CALPHAD, Vol.27, 2003, 235-241. http://dx.doi.org/10.1016/j.calphad.2003.09.001

55. K. Ozturk, Y. Zhong, A. A. Luo and Z. K. Liu, “Creep resistant Mg-Al-Ca alloys: Computational thermodynamics and experimental investigation,” JOM, Vol.55 (11), 2003, A40-A44. http://dx.doi.org/10.1007/s11837-003-0208-6

54. Z. J. Liu, S. H. Zhou, X. X. Xi and Z. K. Liu, “Thermodynamic reactivity of the magnesium vapor with substrate materials during MgB2 deposition,” Physica C-Superconductivity and Its Applications, Vol.397, 2003, 87-94. http://dx.doi.org/10.1016/j.physc.2003.07.006

53. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, A. Soukiassian, S. Y. Xu, Y. F. Hu, E. Wertz, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian, H. P. Sun and X. Q. Pan, “Deposition and properties of superconducting MgB2 thin films,” Journal of Superconductivity, Vol.16, 2003, 801-806. http://dx.doi.org/10.1023/A:1026294632677

52. W. J. Golumbfskie, M. F. Amateau, T. J. Eden, J. G. Wang and Z. K. Liu, “Structure-property relationship of a spray formed Al-Y-Ni-Co alloy,” Acta Mater., Vol.51, 2003, 5199-5209. http://dx.doi.org/10.1016/S1359-6454(03)00383-5

51. C. Jiang and Z. K. Liu, “Computational investigation of constitutional liquation in Al-Cu alloys,” Acta Mater., Vol.51, 2003, 4447-4459. http://dx.doi.org/10.1016/S1359-6454(03)00280-5

50. Y. L. Li, S. Choudhury, Z. K. Liu and L. Q. Chen, “Effect of external mechanical constraints on the phase diagram of epitaxial PbZr1-xTixO3 thin films – thermodynamic calculations and phase-field simulations,” Appl. Phys. Lett., Vol.83, 2003, 1608-1610. http://dx.doi.org/10.1063/1.1600824

49. Y. Zhong, K. Ozturk and Z. K. Liu, “Thermodynamic modeling of the Ca-Sr-Zn ternary system,” J. Phase Equilib., Vol.24, 2003, 340-346. http://dx.doi.org/10.1361/105497103770330325

48. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, S. Y. Xu, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian and X. Q. Pan, “In situ growth of MgB2 thin films by hybrid physical-chemical vapor deposition,” IEEE T. Appl. Supercon., Vol.13, 2003, 3233-3237. http://dx.doi.org/10.1109/TASC.2003.812209

47. D. S. Filimonov, Z. K. Liu and C. A. Randall, “Phase relations in the BaO-TiO2-delta system under highly reducing conditions,” Mater. Res. Bull., Vol.38, 2003, 545-553. http://dx.doi.org/10.1016/S0025-5408(03)00033-3

46. X. H. Zeng, A. V. Pogrebnyakov, M. H. Zhu, J. E. Jones, X. X. Xi, S. Y. Xu, E. Wertz, Q. Li, J. M. Redwing, J. Lettieri, V. Vaithyanathan, D. G. Schlom, Z. K. Liu, O. Trithaveesak and J. Schubert, “Superconducting MgB2 thin films on silicon carbide substrates by hybrid physical-chemical vapor deposition,” Appl. Phys. Lett., Vol.82, 2003, 2097-2099. http://dx.doi.org/10.1063/1.1563840

45. Z. K. Liu, “Thermodynamic modeling of organic carbonates for lithium batteries,” J. Electrochem. Soc., Vol.150, 2003, A359-A365. http://dx.doi.org/10.1149/1.1553786

2002

44. X. X. Xi, X. H. Zeng, A. Soukiassian, J. Jones, J. Hotchkiss, Y. Zhong, C. O. Brubaker, Z. K. Liu, J. Lettieri, D. G. Schlom, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun and X. Q. Pan, “Thermodynamics and thin film deposition of MgB2 superconductors,” Supercond. Sci. Technol., Vol.15, 2002, 451-457. http://www.iop.org/EJ/abstract/0953-2048/15/3/333/

43. C. Jiang and Z. K. Liu, “Thermodynamic modeling of the indium-palladium system,” Metall. Mater. Trans. A, Vol.33, 2002, 3597-3603. http://dx.doi.org/10.1007/s11661-002-0235-x

42. D. S. Filimonov, Z. K. Liu and C. A. Randall, “An oxygen nonstoichiometry study of barium polytitanates with hollandite structure,” Mater. Res. Bull., Vol.37, 2002, 2373-2382. http://dx.doi.org/10.1016/S0025-5408(02)00853-X

41. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films,” Acta Mater., Vol.50, 2002, 395-411. http://dx.doi.org/10.1016/S1359-6454(01)00360-3

40. X. H. Zeng, A. V. Pogrebnyakov, A. Kotcharov, J. E. Jones, X. X. Xi, E. M. Lysczek, J. M. Redwing, S. Y. Xu, J. Lettieri, D. G. Schlom, W. Tian, X. Q. Pan and Z. K. Liu, “In situ epitaxial MgB2 thin films for superconducting electronics,” Nat. Mater., Vol.1, 2002, 35-38. http://dx.doi.org/10.1038/nmat703

39. D. S. Filimonov, Z. K. Liu and C. A. Randall, “Synthesis and thermal stability of a new barium polytitanate compound, Ba1.054Ti0.946O2.946,” Mater. Res. Bull., Vol.37, 2002, 467-473. http://dx.doi.org/10.1016/S0025-5408(01)00815-7

38. J. Z. Zhu, Z. K. Liu, V. Vaithyanathan and L. Q. Chen, “Linking phase-field model to CALPHAD: application to precipitate shape evolution in Ni-base alloys,” Scr. Mater.,.46, 2002, 401-406. http://dx.doi.org/10.1016/S1359-6462(02)00013-1 Vol

37. K. Ozturk, L. Q. Chen and Z. K. Liu, “Thermodynamic assessment of the Al-Ca binary system using random solution and associate models,” J. Alloy. Compd., Vol.340, 2002, 199-206. http://dx.doi.org/10.1016/S0925-8388(01)01713-3

36. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Effect of electrical boundary conditions on ferroelectric domain structures in thin films,” Appl. Phys. Lett., Vol.81, 2002, 427-429. http://dx.doi.org/10.1063/1.1492025

35. S. H. Zhou and Z. K. Liu, “Evaluation of the thermodynamic properties and phase equilibria of the Re-Ta-W system,” Metall. Mater. Trans. A, Vol.33, 2002, 2781-2787. http://dx.doi.org/10.1007/s11661-002-0263-6

2001

34. L. Kaufman, P. E. A. Turchi, W. M. Huang and Z. K. Liu, “Thermodynamics of the Cr-Ta-W system by combining the ab initio and CALPHAD methods,” CALPHAD, Vol.25, 2001, 419-433. http://dx.doi.org/10.1016/S0364-5916(01)00061-X

33. C. O. Brubaker and Z. K. Liu, “A computational thermodynamic assessment of the Ca-Zn system,” CALPHAD, Vol.25, 2001, 381-390. http://dx.doi.org/10.1016/S0364-5916(01)00057-8

32. L. Q. Chen, C. Wolverton, V. Vaithyanathan and Z. K. Liu, “Modeling solid-state phase transformations and microstructure evolution,” MRS Bull., Vol.26 (3), 2001, 197-202. (Online Access)

31. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Phase-field model of domain structures in ferroelectric thin films,” Appl. Phys. Lett., Vol.78, 2001, 3878-3880. http://dx.doi.org/10.1063/1.1377855

30. Z. K. Liu, D. G. Schlom, Q. Li and X. X. Xi, “Thermodynamics of the Mg-B system: Implications for the deposition of MgB2 thin films,” Appl. Phys. Lett., Vol.78, 2001, 3678-3680. http://dx.doi.org/10.1063/1.1376145

29. X. H. Zeng, A. Sukiasyan, X. X. Xi, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun, X. Q. Pan, J. Lettieri, D. G. Schlom, C. O. Brubaker and Z. K. Liu, “Superconducting properties of nanocrystalline MgB2 thin films made by an in situ annealing process,” Appl. Phys. Lett., Vol.79, 2001, 1840-1842. http://dx.doi.org/10.1063/1.1405431

28. Z. K. Liu, Y. Zhong, D. G. Schlom, X. X. Xi and Q. Li, “Computational thermodynamic modeling of the Mg-B system,” CALPHAD, Vol.25, 2001, 299-303. http://dx.doi.org/10.1016/S0364-5916(01)00050-5

2000 and Before

27. Z. K. Liu and Y. A. Chang, “Evaluation of the thermodynamic properties of the Re-Ta and Re- W systems,” J. Alloy. Compd., Vol.299, 2000, 153-162. http://dx.doi.org/10.1016/S0925-8388(99)00597-6

26. Z. K. Liu and Y. A. Chang, “Thermodynamic assessment of the Co-Ta system,” CALPHAD, Vol.23, 1999, 339-356. http://dx.doi.org/10.1016/S0364-5916(00)00005-5

25. Z. K. Liu and Y. A. Chang, “Thermodynamic assessment of the Al-Fe-Si system,” Metall. Mater. Trans. A, Vol.30, 1999, 1081-1095. http://dx.doi.org/10.1007/s11661-999-0160-3

24. M. Suehiro, Z. K. Liu and J. Agren, “A mathematical model for the solute drag effect on recrystallization,” Metall. Mater. Trans. A, Vol.29, 1998, 1029-1034. http://dx.doi.org/10.1007/s11661-998-0295-7

23. Z. K. Liu, J. Agren and M. Suehiro, “Thermodynamics of interfacial segregation in solute drag,” Mater. Sci. Eng. A, Vol.247, 1998, 222-228. http://dx.doi.org/10.1016/S0921-5093(97)00767-3

22. Ghosh and Z. K. Liu, “Modeling the atomic transport kinetics in high-lead solders,” J. Electron. Mater., Vol.27, 1998, 1362-1366. http://dx.doi.org/10.1007/s11664-998-0098-z

21. Z. K. Liu, “The transformation phenomenon in Fe-Mo-C alloys: A solute drag approach,” Metall. Mater. Trans. A, Vol.28, 1997, 1625-1631. http://dx.doi.org/10.1007/s11661-997-0254-8

20. Z. K. Liu and M. Schalin, “Towards virtual heat treatment of alloys,” Materials Science and Technology, Vol.13, 1997, 740-748.

19. Z. K. Liu and Y. A. Chang, “On the applicability of the Ivantsov growth equation,” J. Appl. Phys., Vol.82, 1997, 4838-4841. http://dx.doi.org/10.1063/1.366344

18. Z. K. Liu, D. Pile, J. O. Anderson and A. Brorson, “Solidification and microstructure of a high chromium nickel stainless-steel,” Lamiera (Italy), Vol.33, 1996, 220-223.

17. M. Suehiro, Z. K. Liu and J. Agren, “A mathematical model for the solute drag effect on recrystallization,” Mater. Sci. Forum, Vol.204, 1996, 337-342. http://dx.doi.org/10.4028/www.scientific.net/MSF.204-206.337

16. Z. K. Liu, “Theoretic calculation of ferrite growth in supersaturated austenite in Fe-C alloy,” Acta Mater., Vol.44, 1996, 3855-3867. http://dx.doi.org/10.1016/1359-6454(96)00031-6

15. Z. K. Liu, J. Agren and M. Hillert, “Application of the Le Chatelier principle on gas reactions,” Fluid Phase Equilib., Vol.121, 1996, 167-177. http://dx.doi.org/10.1016/0378-3812(96)02994-9

14. M. Suehiro, Z. K. Liu and J. Agren, “Effect of niobium on massive transformation in ultra low carbon steels: A solute drag treatment,” Acta Mater., Vol.44, 1996, 4241-4251. http://dx.doi.org/10.1016/S1359-6454(96)00036-5

13. Z. K. Liu, W. J. Zhang and B. Sundman, “Thermodynamic Assessment of the Co-Fe-Gd Systems,” J. Alloy. Compd., Vol.226, 1995, 33-45. http://dx.doi.org/10.1016/0925-8388(95)01578-7

12. Z. K. Liu and J. Agren, “Thermodynamics of constrained and unconstrained equilibrium systems and their phase rules,” J. Phase Equilib., Vol.16, 1995, 30-35. http://dx.doi.org/10.1007/BF02646246

11. Z. K. Liu, J. O. Andersson and A. Brorson, “Solidification and Microstructure of a High-Alloy Stainless- Steel,” Metall. Mater. Trans. A, Vol.25, 1994, 1550-1553. http://dx.doi.org/10.1007/BF02665488

10. B. Hallstedt, Z. K. Liu and J. Agren, “Reactions in Al2o3-Mg Metal-Matrix Composites During Prolonged Heat-Treatment At 400-Degrees-C, 550-Degrees-C and 600-Degrees- C,” Mater. Sci. Eng. A, Vol.169, 1993, 149-157. http://dx.doi.org/10.1016/0921-5093(93)90609-I

9. Z. K. Liu, “Morphological Stability of Growing Particles and Maximum Growth-Rate Principle,” J. Appl. Phys., Vol.71, 1992, 4809-4813. http://dx.doi.org/10.1063/1.350622

8. Z. K. Liu and J. Agren, “Two-Phase Coherent Equilibrium in Multicomponent Alloys,” J. Phase Equilib., Vol.12, 1991, 266-274. http://dx.doi.org/10.1007/BF02649915, Erratum Vol. 13, 1992, 4, http://dx.doi.org/10.1007/BF02645367

7. Z. K. Liu, J. Agren and A. Melander, “Uniaxial Tension and Microstructure of a Short Alumina Fiber- Reinforced Al-2mg Alloy,” Mater. Sci. Eng. A, Vol.135, 1991, 125-127. http://dx.doi.org/10.1016/0921-5093(91)90548-2

6. Z. K. Liu and J. Agren, “Morphology of Cementite Decomposition in an Fe-Cr-C Alloy,” Metall. Trans. A, Vol.22, 1991, 1753-1759. http://dx.doi.org/10.1007/BF02646499

5. Z. K. Liu, L. Hoglund, B. Jonsson and J. Agren, “An Experimental and Theoretical-Study of Cementite Dissolution in an Fe-Cr-C Alloy,” Metall. Trans. A, Vol.22, 1991, 1745-1752. http://dx.doi.org/10.1007/BF02646498

4. Z. K. Liu and J. Agren, “On Two-Phase Coherent Equilibrium in Binary-Alloys,” Acta Metall. Mater., Vol.38, 1990, 561-572. http://dx.doi.org/10.1016/0956-7151(90)90210-8

3. B. Hallstedt, Z. K. Liu and J. Agren, “Fiber-Matrix Interactions During Fabrication of Al2o3-Mg Metal Matrix Composites,” Mater. Sci. Eng. A, Vol.129, 1990, 135-145. http://dx.doi.org/10.1016/0921-5093(90)90352-4

2. Z. K. Liu and J. Agren, “On the Transition From Local Equilibrium to Paraequilibrium During the Growth of Ferrite in Fe-Mn-C Austenite,” Acta Metall., Vol.37, 1989, 3157-3163. http://dx.doi.org/10.1016/0001-6160(89)90187-9

1. W. Cui and Z. K. Liu, “Bainite Transformation from Hot Deformed Austenite in HSLA Steels,” Materials Science Progress (Chinese), Vol.2 (3), 1988, 70-74. http://www.cjmr.org/CN/article/downloadArticleFile.do?attachType=PDF&id=16882

Back to top.

 

 Conference Proceedings and Reports

59. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, and Zi-Kui Liu, “First-principles Study of Diffusion Coefficients of Alloy Elements in Dilute Mg Alloys”, Alok Singh, Kiran Solanki, Michele V. Manuel, and Neale R. Neelameggham, Eds., Magnesium Technology 2016, Nashville, Tennessee, TMS (The Minerals, Metals & Materials Society), 184 Thorn Hill Road, Warrendale, PA, 2016, pp. 97-101

58. Mark A. Tschopp, Kristopher A. Darling, Brian K. VanLeeuwen, Mark A. Atwater, and Zi-Kui Liu, “Enhancing the High Temperature Capability of Nanocrystalline Alloys: Utilizing Thermodynamic Stability Maps to Mitigate Grain Growth Through Solute Selection”, Army Research Lab Report ARL-TR-6743 (2013)

57. Zi-Kui Liu, Advancing the Materials Genome, Proceedings Book of The 3rd International Symposium on Steel Science (ISSS-2012) “Nanoscale inhomogeneity in steels – Fundamentals and effects on microstructures and properties -”, page 1-10, Edited by T. Furuhara, H. Numakura and K. Ushioda, 2012, The Iron and Steel Institute of Japan, Tokyo, Japan2012-Liu-ZK-MGI-Japan

56. L.G. Hector, Jr., Y. Qi, S. Shi, S. Shang, Y. Wang, and Z. K. Liu,  “Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory”, General Motors Corporation Research and Development Report, R & D – 13,402, Published May 30, 2012.

55. C. L. Zacherl, S. L. Shang, D. E. Kim, Y. Wang, and Z. K. Liu, “Effects of alloying elements on elastic, stacking fault, and diffusion properties of fcc Ni from first-principles: Implications for tailoring the creep rate of Ni-base superalloys, R. C. Reed, et al., Eds., pp. 455-461, Superalloys 2012, TMS, 2012. 2012-chelsey-superalloy2012

54. C. L. Zacherl and Z. K. Liu, First-Principles Calculations and Thermodynamic Modeling of the Re-Ti System with Extension to the Ni-Re-Ti System, Penn State College of Engineering Research Symposium, April, 2011, http://cers.engr.psu.edu/files_public/winning%20papers/2011/FirstGrad_Zacherl.pdf

53. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, Impurity Diffusion in Dilute Magnesium-X (X=Al,Zn,Sn,Ca) Alloys from First Principles Density Functional Theory, General Motors Corporation Research and Development Report, R & D – 12,507, published October 25, 2010.

52. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, “First-principles study of self-diffusion in hcp magnesium and zinc.”, General Motors Corporation Research and Development Report, R & D – 12,255, published May 20, 2010.

51. S. Shang, Y. Wang and Z. K. Liu, “ESPEI: Extensible, Self-optimizing Phase Equilibrium Infrastructure for Magnesium Alloys,” S. R. Agnew, N. R. Neelameggham, E. A. Nyberg, W. H. Sillekens, Eds., Magnesium Technology 2010, Seattle, WA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2010, pp. 617-622. http://www.phases.psu.edu/wp-content/uploads/2010-Shang-Shunli-MagTech-ESPEI-0617-1.pdf

50. B. Hallstedt and Z. K. Liu, “Software for thermodynamic and kinetic calculation and modelling Foreword,” CALPHAD, Vol.33, 2009, 265-265. http://dx.doi.org/10.1016/j.calphad.2009.04.002

49. Z. K. Liu, “The EMPMD: A Positive Force in TMS Programming”, JOM, Vol. 61, 2009, No. 6, 10, http://dx.doi.org/10.1007/s11837-009-0080-0

48. Z. K. Liu, “Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part II”, JOM, Vol. 61, 2009, No. 5, 67, http://dx.doi.org/10.1007/s11837-009-0074-y

47. L.G. Hector, Jr., S.-L Shang, Y. Wang, H. Zhang. Z.-K. Liu, “First Principles Study of Elastic and Phonon Anomalies in the Heavy Fermion Compound Cerium-Magnesium”, General Motors Corp., R&D – 11,591, January 26, 2009

46. J.F. Ihlefeld,W. Tian, Z.K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, “Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors”, 17th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 23-28 Feb. 2008 Page(s):1 – 2, http://dx.doi.org/10.1109/ISAF.2008.4693774

45. S. Lee, G. A. Rossetti, Z. K. Liu and C. A. Randall, “Phenomenological Analysis for Intrinsic Properties of Nonstoichiometric BaTiO3,” 17th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 2008, 275-277. http://dx.doi.org/10.1109/ISAF.2008.4693763

44. J. Valdes, D. Kim, S. L. Shang, X. Liu, P. King and Z.-K. Liu, “Investigation of The Partition Coefficients in The Ni-Fe-Nb Alloys: A Thermodynamic and Experimental Approach,” R. C. Reed, et al., Eds., Superalloy 2008, TMS, 2008, pp. 333-337.

43. S. Ganeshan, H. Zhang, S. Shang, Y. Wang, Z. K. Liu, “Elastic Constants of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2008, New Orleans, LA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2008, pp. 91-93

42. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, Z.-K. Liu, “MgCe Energetics and Magnetism with Strong Correlation: A Density Functional Study”, General Motors Corp., R&D – 11,102, January 22, 2008

41. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, L.-Q. Chen, Z.-K. Liu, “The Enigmatic Phase Transition in Cerium Revealed with First Principles”, General Motors Corp., R&D – 10,903, August 9, 2007

40. Z. K. Liu, “Thermodynamics and its Applications through First-principles Calculations and CALPHAD Modeling,” SAE Congress 2007, Detroit, MI, SAE, 2007, pp. 2007-01-1024.

39. H. Zhang, J. Saal, A. Saengdeejing, Y. Wang, L.-Q. Chen and Z. K. Liu, “Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2007, Orlando, FL, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2007, pp. 345-350

38. Z. K. Liu and D. L. McDowell, “Center for Computational Materials Design (CCMD) and Its Education Vision,” Proceedings Education and Professional Development, Materials Science & Technology 2006,, Cincinnati, Ohio, 2006, pp. 111-118. http://www.phases.psu.edu/wp-content/uploads/2006-MST_CCMD-v5_111-1.pdf

37. R. Arroyave, M. Ohno, R. Schmid-Fetzer and Z. K. Liu, “Finite-Temperature Thermodynamic Properties of Intermetallics in the Mg-Ca-Sn System via First-Principles Methods,” A. Luo, Ed., Magnesium Technology 2006, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2006, pp. 175-180.

36. Y. Zhong, A. Luo, J. F. Nie, J. O. Sofo and Z. K. Liu, “New Phases in Mg-Al-Ca System,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 185-190.

35. S. M. Koss, Z. K. Liu, P. Oppenheimer and D. A. Koss, “On the Degradation of Hydrothermally Sealed Anodic Coatings on Aluminum Alloys for Space Applications,” NASA Contamination and Coatings Workshop, Applied Physics Laboratory, Johns Hopkins University, on CD, 2005

34. R. Arroyave and Z. K. Liu, “Thermodynamics of Mg-Zn-Zr: Implication on The Effect of Zr on Grain Refining of Mg-Zn Alloys,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 203-208.

33. S. Prins, R. Arroyave, C. Jiang and Z. K. Liu, “B2 phases and their defect structures: Part I. Ab initio enthalpy of formation and enthalpy of mixing in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 523-528.

32. R. Arroyave, S. Prins and Z. K. Liu, “B2 phases and their defect structures: Part II. Ab initio vibrational and electronic free energy in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 529-534.

31. J. M. Redwing, A. Pogrebnyakov, S. Raghavan, J. E. Jones, X. X. Xi, S. Y. Xu, Q. Li, Z. K. Liu, V. Vaithyanathan and D. G. Schlom, “Epitaxial growth of magnesium diboride thin films by hybrid physical-chemical vapor deposition,” Frontiers in Superconducting Materials-New Materials and Applications, Vol.3, 2004, 153-155.

30. S. H. Zhou, Y. Wang, J. Z. Zhu, T. Wang, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Computational Tools for Designing Ni-Base Superalloys,” K. A. Green, et al., Eds., Superalloy 2004, TMS, 2004, pp. 969-975.

29. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, “Laves Phases in Mg-Al-Ca Alloys,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 317-323.

28. P. E. A. Turchi, L. Kaufman, Z. K. Liu and S. Zhou, “Thermodynamics and Kinectics of Phase Transforamtions in Plutonium Alloys – Part I,” LLNL Technical Report UCRL-TR-206658, September, 2004.

27. D. J. Seol, S. Y. Hu, Z. K. Liu, S. G. Kim, W. T. Kim, K. H. Oh and L. Q. Chen, “Phase Field Modeling of Surface Instabilities Induced by Stresses,” MRS Fall Meeting Symposium, Thin Films-Stresses and Mechanical Properties X, Vol.795, 2004, 35-40.

26. C. Brubaker and Z. K. Liu, “Diffusion Couple Study of the Mg-Al System,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 229-234.

25. P. E. A. Turchi, P. G. Allen, L. Kaufman, S. Zhou and Z. K. Liu, “Thermodynamics of Pu-Based Alloys,” Conference on Plutonium and Actinides, Albuquerque, New Mexico (USA), AIP Conf. Proc, 2003, pp. 212.

24. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Stability and Aging of Candidate Ni-Cr-Mo Based Alloys for the Yucca Mountain Project,” LLNL Technical Report UCRL-MI-153055, May, 2003.

23. H.-N. Su, P. Nash and Z. K. Liu, “Enthalpies of Formation in the Al-Ni-Fe System by Direct Reaction Synthesis Calorimetry,” 203rd Meeting of the Electrochemical Society, Paris, France, 2003

22. Z. K. Liu, L. Q. Chen and M. Asta, “JOM-e: The symposium on computational methods in materials education,” Jom-Journal of the Minerals Metals & Materials Society, Vol.55 (12), 2003, 13-13. http://www.tms.org/pubs/journals/JOM/0312/LiuI/LiuI-0312.html

21. K. Ozturk, Z. K. Liu and A. A. Luo, “Phase identification and microanalysis in the Mg-Al-Ca alloy system,” Magnesium Technology 2003, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2003, pp. 195-200.

20. Z. K. Liu, L.-Q. Chen, K. E. Spear and C. Pollard, An Integrated Education Program on Computational Thermodynamics, Kinetics, and Materials Design, http://www.tms.org/pubs/journals/JOM/0312/LiuII/LiuII-0312.html, 2003.

19. L. Q. Chen, S. Y. Hu, V. Vaithyanathan, C. Jiang, J. W. Wang, Z. K. Liu, C. Wolverton, J. L. Murray, H. Weiland and S. Muller, “Computer modeling of phase transformations in Al-alloys,” Materials Solutions Conference 2003, Pittsburgh, PA, USA, 13-15 Oct. 2003, ASM International, Member/Customer Service Center, Materials Park, OH 44073-0002, USA, 2003, pp. 133-136.

18. S. H. Zhou, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Evaluation of the Thermodynamic Properties and Phase Equilibria of the Ordered gamma prime and Disordered gamma Phases in the Ni-Al-Ta System,” MRS2002:Symposium: Solid-State Chemistry of Inorganic Materials IV, Boston, MA, 2002, pp. DD11.25.1-8.

17. Y. Zhong, K. Ozturk, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of the Mg-Al-Ca-Sr alloys,” H. I. Kaplan, Ed., Magnesium Technology 2002, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2002, pp. 69-73.

16. J.-T. Wang, D. W. Zhang and Z. K. Liu, “Nonequilibrium Nondissipative Thermodynamics and its Application to Modern Inorganic Synthesis,” S. H. Feng, J. S. Chen, Eds., Frontiers of Solid State Chemistry, Proceedings of the International Symposium on Solid State Chemistry in China, China, 2002, pp. 541-548.

15. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Stability and aging of candidate alloys for the Yucca Mountain Project: CALPHAD results,” Scientific Basis for Nuclear Waste Management XXVI (USA), Materials Research Society, 506 Keystone Drive, Warrendale, PA 15086, USA, 2002, pp. 729-734.

14. Z. K. Liu, “Understanding magnesium alloys through computational thermodynamics,” P. E. A. Turchi, A. Gonis, R. D. Shull, Eds., Hume-Rothery Award Symposium: CALPHAD and Alloy Thermodynamics, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 420 Commonwealth Dr., P.O. Box 430, Warrendale, PA 15086, USA, 2002, pp. 205-214.

13. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, “Calculation of Phase Equilibria in the Y2O3-Yb2O3-ZrO2 System,” S. C. Singhal, Ed., High Temperature Materials, Proceedings for the Symposium in Honor of the 65th Birthday of Wayne Worrell, Electrochemical Society Proceeding, 2002, pp. 1-8.

12. K. Ozturk, Y. Zhong, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of Mg-Al-Ca alloys,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2001, pp. 113-117.

11. M. Marshall, Z. K. Liu and R. Christini, “A computational thermodynamic analysis of atmospheric magnesium production,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, TMS, Warrendale, PA 15086-7528, USA, 2001, pp. 17-20.

10. Y. L. Li, S. Y. Hu, Z. K. Liu and L.-Q. Chen, “Phase-field simulation of domain structure evolution in ferroelectric thin films,” Proceeding of MRS, 2001, pp. Y4.2.1-Y4.2.10.

9. Z. K. Liu, “Design magnesium alloys: how computational thermodynamics can help,” H. I. Kaplan, J. N. Hryn, B. B. Clow, Eds., Magnesium Technology 2000, Nashville, TN, USA, TMS, PA, USA, 2000, pp. 191-198.

8. R.-M. Yttergren, Z. K. Liu and D. Rowcliffe, “Microstructure and Interface Characteristics of Alumina-Zirconia Composites,” 20th Annual Conference on Composites, Advanced Ceramics, Materials, and Structures-B, pp. 125-130., Ceramic Engineering and Science Proceedings, Issue 4, 1996, pp. 125-130.

7. Y. A. Chang, S. L. Chen, Y. Zuo, F. Zhang, S. L. Daniel, C. H. Moon, H. Liang, F. Y. Xie, W. Huang and Z. K. Liu, “Phase diagram calculation: a critical tool for alloy and processing design,” The International Conference on Modelling and Simulation in Metallurgical Engineering and Materials Science, Beijing, 1996, pp. 185-190.

6. Z. K. Liu, “On solute drag models,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 219-224.

5. Z. K. Liu, “Some aspects on theoretical calculation of TTT diagram,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 39-44.

4. Z. K. Liu, “Preliminary Version of a Computer Program Package for General Users of the Transmission Electron Microscopy,” G. Karlsson, Ed., 45th annual meeting of the Scandinavian Society for Electron Microscopy, Lund, Sweden, BTJ-tryck AB, Lund, Sweden, 1993, pp. 45.

3. Z. K. Liu and J. Agren, “Theoretical Calculations of the Transformation of Austenite into Ferrite,” ICOMAT-92, Monterey, CA, USA, Monterey Institute for Advanced Studies, 1992, pp. 317-322.

2. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part II: Application to the Fe-C System,” Trita-Mac 486, Royal Institute of Technology, Stockholm, Sweden, 1992.

1. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part I: The Model,” Trita-Mac 485, Royal Institute of Technology, Stockholm, Sweden, 1992.

Patents

U.S. Patent 6,797,341: Method for Producing Boride Thin Films, Xianghui Zeng, Alexej Pogrebnyakov, Xiaoxing Xi, Joan Redwing, Zi-Kui Liu, Darrell Schlom.

U.S. Patent 7,090,889: Boride Thin Films on Silicon, Zi-Kui Liu, Zhi-Jie Liu and Xiaoxing Xi.

Back to top.

Book Chapters

4. Bi-Cheng Zhou and Zi-Kui Liu: “Modeling of Thermodynamic and Diffusion Properties in Ionic Materials”, Diffusion Foundations Vol. 8 (2016), pp 1-30, http://dx.doi.org/10.4028/www.scientific.net/DF.8.1

3. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: “Theoretical Study of the Heat of Transport in a Liquid Ni50Al50 Alloy: Green-Kubo Approach”, Diffusion Foundations Vol. 2 (2014), pp 159-189, http://dx.doi.org/10.4028/www.scientific.net/DF.2.159

2. S. L. Shang and Z. K. Liu, Thermodynamic properties of magnesium alloys, In: Fundamentals of magnesium alloy metallurgy, edited by M. O. Pekguleryuz, K. Kainer, and A. Kaya, Cambridge: Woodhead Publishing, 2013, Chapter 3, pages 85-124. ISBN 978-0-85709-088-1 (Print) 978-0-85709-729-3 (Online) http://dx.doi.org/10.1533/9780857097293.85

1. Z. K. Liu and L. Q. Chen, Integration of First-Principles Calculations, Calphad Modeling, and Phase-Field Simulations, in Applied Computational Materials Modeling: Theory, Simulation and Experiment, G. Bozzolo, R.D. Noebe, P.B Abel (Eds.). Springer, 2007. (Online Access)

Back to top.

Webcasts

Z. K. Liu, Integrating Forward Simulation and Inverse Design of Materials, Materials Technology @ TMS, Webcast, 2007 (Online Access at tms.org web site)

Z. K. Liu, An integrated framework for multi-scale materials simulation and design / Interactive Thermodynamic Module, Materials Technology @ TMS, 2007, (Online Access at tms.org web site)

Back to top.

PhD Theses

25. Yongjie Hu: Design of advanced W-based and Fe-based alloys via computational study of crystalline defects. June 2016.

24. Richard Otis: Software architecture for CALPHAD modeling of phase stability and transformations in alloy additive manufacturing processes. June 2016.

23. Bi-Cheng Zhou: A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys. December 2015.

22. Liu, Xuan: Design of Ni-base superalloys and MCrAlY coatings from first-principles and computational thermodynamics. March 2015.

21. Wang, Yi: A first-principles study of stacking faults and long periodic stacking order structures in mg and mg alloys. October 2013.

20. Chelsey Zacherl: A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc Ni alloys, with application to the creep rate of dilute Ni-X alloys. June, 2012

19. Zhi-Gang Mei: First-principles Thermodynamics of Phase Transition: from Metal to Oxide, December 2011

18. DongEung Kim: Thermodynamic Modeling and Prediction of Elastic and Thermal Expansion Properties of Ni-base superalloys: Application to Ni-Al-Pt-Cr-Hf system with gamma and gamma prime phases, August 2011

17. SungHoon Lee: A study of ionic materials for the energy applications through first-principles calculations and CALPHAD modeling, June 2011

16. Arkapol Saengdeejing: A Computational Study of Superconducting Materials: A Case Study in Carbon-Doped MgB2, June 2011

15. Guang Sheng: Phase-field simulation of phase transitions, domain stabilities and structures in ferroelectric thin films, March 2011

14. Swetha Ganeshan: A first-principles study of elastic and diffusion properties of Mg based alloys, October 2010

13. James Saal: Thermodynamic Modeling of Phase Transformations: Cobalt Oxides, September 2010

12. Hui Zhang: Thermodynamic Properties of Mg Based Alloys by CALPHAD Approach Couple with First-Principles: Application of Mg-Al-Ca-Ce-Si System, August 2010

11. Weiming Feng: Phase-Field Models of Microstructure Evolution and New Numerical Strategies, 2009

10. Manjeera Mantina, A First-Principles Methodology for Diffusion Coefficients in Metals and Dilute Alloys, 2008

9. Jingxian Zhang, Phase-field simulations of microstructures involving long-range elastic, magnetostatic and electrostatic interactions, 2007

8. Dongwon Shin, Thermodynamic properties of solid solutions from special quasirandom structures and CALPHAD modeling: Application to Al-Cu-Mg-Si and Hf-Si-O, 2006

7. Soon Il Lee, Defect-phase equilibrium and ferroelectric phase transition behavior in non-stoichiometric BaTiO3 under various equilibrium conditions, 2006

6. Tao Wang, An integrated approach for microstructure simulation: application to Ni-Al-Mo alloys, 2006

5. Shengjun Zhang, Thermodynamic Investigation of the Effect of Alkali Metal Impurities on the Processing of Al and Mg Alloys, 2006.

4. Yu Zhong, Investigation in Mg-Al-Ca-Sr-Zn System by computational thermodynamics approach coupled with first-principles energetics and experiments, 2005.

3. William J. Golumbfskie, Modeling of the A1-rich region of the A1-Co-Ni-Y system via computational and experimental methods for the development of high temperature A1-based alloys, 2005

2. Chao Jiang, Theoretical studies of aluminum and aluminide alloys using calphad and first-principles approach, 2004

1. Koray Ozturk, Investigation in Mg-Al-Ca-Sr system by computational thermodynamics approach coupled with first-principles engergetics and experiments, 2003

MS Theses

9. Ross, Austin: Solubility of Oxygen and Hydrogen and Diffusivity of Oxygen in the fcc Phase of the Al-fe-ni-h-o System with Application to the Formation of a Protective α-al2o3 Scale at High Temperatures. July 2015.

8. Wang, Yi: Structure evolution, diffusivity and viscosity of binary al-based and ni-based metal melts: ab initio molecular dynamics study. October 2012.

7. Zhang, Lei: Thermodynamic investigation of transition metal oxides via CALPHAD and first-principles methods. June 2013 

6. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

5. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

4. James E. Saal, Thermodynamic modeling of the reactive sintering of Nd:YAG, 2007

3. Mei Yang, Thermodynamic modeling of La1-xSrxCoO3, 2006

2. William J. Golumbfskie, Fracture toughness of spray formed Al-Y-Ni-Co alloys, 2002.

1. Carl Owen Brubaker, Computational and experimental investigations of phase equilibria in magnesium alloy systems, 2002

BS Theses

16. Frank P. McGrogan, Thermodynamic modeling of LixMn2O4 spinel for Li-ion battery cathode applications, 2013

15. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

14. Abdelaziz M. Elmadani, Effect of Lead Oxide Vapor on the Strength of Alumina, 2010

13. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

12. Laura Jean Lucca, An Experimental Investigation of the Mg-Al Binary System, 2010

11. Justin T. Savrock, Computational Modeling of the Ce-Sn Binary System Using Thermo-Calc, 2010

10. Chad M. L. Althouse, CALPHAD modeling of BaTi2O5, BaTi5O11, and Ba1.054 Ti0.946O2.946 in the BaO-TiO2 system, 2007

9. Tuan Tran, Computational modeling of the Sr-Si binary system by using thermo-calc, 2006

8. Matt Benzio, Phase stability in the Al-Mg binary system, 2004

7. Justin Hyska, Computational modeling of the B-Ba, B-Ca, and B-Sr systems using thermo-calc, 2004

6. Joseph Harvey, The verification of Dictra modeled liquation in Al-3Cu, 2003

5. Jason Arndt, Computational modeling of the K-Na and F-Na binary systems using thermo-calc, 2002

4. Roger Ice, Computational modeling of the Na-F and K-F binary systems using thermo-calc, 2002

3. Briama Cooper, Computer simulation of liquation in Al-Cu, 2001

2. Melissa Marshall, A computational thermodynamic analysis of atmospheric magnesium production, Honor, 2000

1. Ricki Stevenson, Grain Size and its Effect on the Formation of Continuous Versus Discontinuous Precipitation, 2000

Back to top.

<span style=”color: #000000;”><a name=”top”></a></span><ol>

Comments are closed.