List of Publications

Contents

Journal Articles. 1

Conference Proceedings and Reports. 17

Patents. 21

Book Chapters. 21

Webcast 21

Theses. 22

PhD.. 22

MS. 23

BS. 23

 

 

Journal Articles

 

1.            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., (accepted, November 2009)

2.            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, http://dx.doi.org/10.1016/j.calphad.2009.10.009

3.            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, (Accepted, August 2009)

4.            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

5.            Wang A., 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

6.            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

7.            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

8.            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., Vol. 80, 2009, 104116, http://dx.doi.org/10.1103/PhysRevB.80.104116

9.            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

10.        Z. K. Liu, “A Materials Research Paradigm Driven by Computation”, JOM, Vol. 61, 2009, No. 10, 18-20, http://dx.doi.org/10.1007/s11837-009-0143-2

11.        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

12.        Garay A, G. 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

13.        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

14.        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

15.        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

16.        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

17.        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

18.        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

19.        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

20.        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

21.        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

22.        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

23.        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

24.        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

25.        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

26.        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

27.        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

28.        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

29.        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)

30.        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

31.        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

32.        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

33.        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

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

35.        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.

36.        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., Vol. 91,2008, 3355–3361, http://dx.doi.org/10.1111/j.1551-2916.2008.02618.x

37.        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

38.        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

39.        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

40.        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

41.        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

42.        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”, Scripta Mater., Vol. 59, 2008, 814-817, http://dx.doi.org/10.1016/j.scriptamat.2008.06.015

43.        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

44.        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

45.        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

46.        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.

47.        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

48.        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

49.        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

50.        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

51.        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

52.        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

53.        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

54.        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

55.        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

56.        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

57.        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

58.        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

59.        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

60.        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

61.        Kozlov A., 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

62.        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

63.        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

64.        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

65.        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

66.        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

67.        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

68.        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

69.        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

70.        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

71.        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.

72.        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-y layers on a-Fe: first-principles calculations and diffraction stress measurements”, Acta Mater., Vol. 55, 2007, 5833-5843, http://dx.doi.org/10.1016/j.actamat.2007.07.001.

73.        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

74.        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

75.        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

76.        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

77.        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.

78.        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.

79.        Saengdeejing A., 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.

80.        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.

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

82.        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

83.        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

84.        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

85.        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.

86.        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

87.        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

88.        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

89.        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

90.        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

91.        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

92.        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

93.        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

94.        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

95.        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

96.        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

97.        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

98.        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.

99.        Ohno A., 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

100.    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

101.    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

103.    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

104.    G. 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

105.    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

106.    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

107.    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,” Scripta Mater., Vol.55, 2006, 573-576. http://dx.doi.org/10.1016/j.scriptamat.2006.03.068 

108.    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., Vol.100, 2006, 023533. http://dx.doi.org/10.1063/1.2219081

109.    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

110.    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

111.    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

112.    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

113.    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

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

115.    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

116.    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

117.    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

118.    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

119.    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

120.    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

121.    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

122.    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

123.    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., Vol.198, 2005, 161-164. http://dx.doi.org/10.1016/j.surfcoat.2004.10.112

124.    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

125.    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

126.    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., Vol.53, 2005, 2759-2764. http://dx.doi.org/10.1016/j.actamat.2005.02.035

127.    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

128.    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

129.    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, Vol.71, 2005, 094206. http://dx.doi.org/10.1103/PhysRevB.71.094206

130.    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

131.    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 

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

133.    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

134.    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

135.    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

136.    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

137.    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

138.    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

139.    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

140.    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

141.    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

142.    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

143.    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

144.    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/

145.    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, Vol.28, 2004, 79-90. http://dx.doi.org/10.1016/j.calphad.2004.05.002

146.    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

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

148.    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

149.    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

150.    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

151.    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

152.    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

153.    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

154.    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

155.    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

156.    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

157.    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

158.    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

159.    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

160.    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

161.    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

162.    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

163.    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

164.    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/

165.    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

166.    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," Scripta Mater., Vol.46, 2002, 401-406. http://dx.doi.org/10.1016/S1359-6462(02)00013-1

167.    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

168.    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

169.    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

170.    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

171.    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

172.    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)

173.    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

174.    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

175.    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

176.    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

177.    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

178.    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

179.    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

180.    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

181.    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

182.    G. 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

183.    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

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

185.    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

186.    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.

187.    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.

188.    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

189.    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

190.    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

191.    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

192.    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

193.    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

194.    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

195.    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

196.    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

197.    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

198.    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

199.    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

200.    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

201.    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

202.    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

203.    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://ckrd.cnki.net/grid20/detail.aspx?filename=CYJB198803013&dbname=CJFD1988

 

Conference Proceedings and Reports

 

1.            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

2.            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

3.            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

4.            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

5.            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

6.            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

7.            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.

8.            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

9.            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

10.        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

11.        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.

12.        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

13.        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.

14.        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.

15.        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.

16.        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

17.        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.

18.        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.

19.        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.

20.        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.

21.        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.

22.        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.

23.        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.

24.        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.

25.        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.

26.        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.

27.        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.

28.        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

29.        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

30.        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.

31.        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.

32.        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.

33.        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.

34.        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.

35.        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.

36.        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.

37.        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.

38.        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.

39.        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.

40.        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.

41.        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.

42.        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.

43.        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.

44.        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.

45.        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.

46.        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.

47.        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.

48.        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.

49.        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.

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

 

Patents

 

1.      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.

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

 

Book Chapters

 

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)

 

Webcast

 

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

2.      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)

 

Theses

PhD

 

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

2.      Manjeera Mantina, A First-Principles Methodology for Diffusion Coefficients in Metals and Dilute Alloys, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-3010, 2008

3.      Jingxian Zhang, Phase-field simulations of microstructures involving long-range elastic, magnetostatic and electrostatic interactions, http://etda.libraries.psu.edu/theses/approved/PSUonlyIndex/ETD-2425/index.html, 2007

4.      Dongwon Shin, Thermodynamic properties of solid solutions from special quasirandom structures and CALPHAD modeling: Application to Al-Cu-Mg-Si and Hf-Si-O, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-1734/index.html, 2007

5.      Soon Il Lee, Defect-phase equilibrium and ferroelectric phase transition behavior in non-stoichiometric BaTiO3 under various equilibrium conditions, http://etda.libraries.psu.edu/theses/approved/PSUonlyIndex/ETD-1573/index.html, 2006

6.      Tao Wang, An integrated approach for microstructure simulation: application to Ni-Al-Mo alloys, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-1481/index.html, 2006

7.      Shengjun Zhang, Thermodynamic Investigation of the Effect of Alkali Metal Impurities on the Processing of Al and Mg Alloys, http://etda.libraries.psu.edu/theses/approved/PSUonlyIndex/ETD-1540/index.html, 2006.

8.      Yu Zhong, Investigation in Mg-Al-Ca-Sr-Zn System by computational thermodynamics approach coupled with first-principles energetics and experiments, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-1047/index.html 2005.

9.      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, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-1065/index.html 2005

10.  Chao Jiang, Theoretical studies of aluminum and aluminide alloys using calphad and first-principles approach, http://etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-579/index.html, 2004

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

 

MS

 

1.      James E. Saal, “Thermodynamic modeling of the reactive sintering of Nd:YAG”, 2007

2.      Mei Yang, “Thermodynamic modeling of La1-xSrxCoO3”, 2006

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

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

 

BS

 

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

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

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

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

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

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

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

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