Fall 2012
Date 
Title 
Presenter 
Dec 18 
Oxygen diffusion in aluminum 
Austin 
Dec 11 
Least square method for optimization 
Neal 
Dec 4 
Automation of crystal structure prediction 
Richard 
Nov 27 
Thermodynamic modeling related to TWIP steels 
Bonnie 
Nov 13 
Bandstructures of semimetals 
Yi 
Nov 6 
Thermodynamic properties of perovskites 
Lei 
Oct 30 
Diffusion Coefficients of Mg from firstprinciples calculations 
BiCheng 
Oct 23 
Description of disordered phase: Maximum entropy probability distribution 
ShunLi 
Oct 2 
Study on Diffusion and Solution of Oxygen in Nickel 
HuaZhi 
Sep 25 
Selfintroduction and molecular Interaction volume Model 
Hongwei 
Sep 18 
Progress report of “Computational and Experimental Investigation of Thermodynamic and Physical Properties of Slags in Electro Slag Remelting (ESR)” 
Cuiping 
Sep 14 
Band gap modulation of βSiC: A firstprinciples study 
Bill 
Sep 7 
Selfintroduction of new students 
YongJie, Richard, Neal, Austin 
Aug 28 
TKC Theory 
Dr. Liu 
aasdf
Summer 2012
Date 
Title 
Presenter 
Aug 20 
A firstprinciples approachto the study of γ/γ’ interfaces 
Xuan 
Aug 6 
Ergonomics @ Phases Research Lab 
Xuan 
July 30 
ESPEI progress report 
Yi 
July 23 
Part I. Extension of SGTE data for pure elements to 0K using Debye model Part II. FirstPrinciples Manual Update 
BiCheng 
July 16 
Energetic of point defect in perovskite:Application to database development 
Lei 
July 9 
Strainstress curves of dilute MgX alloys 
ShunLi 
July 2 
The thermodynamic database of Slags in Electro Slag Remelting 
Cuiping 
Jun 25 
Diffusion of oxygen in nickel and the effect of alloying elements 
HuaZhi 
Jun 18 
Impurity diffusion mechanisms in 26 NiX dilute binary alloys 
Chelsey 
May 28 
Investigating the abnormal photoluminescence of nano betaSiC 
Bill 
May 21 
Progress on charge disproportionation 
Yi 
May 18 
Thermodynamic origin of negative thermal expansion in solids 
Dr. Liu 
aasdf
Spring 2012
Date 
Title 
Presenter 
Apr 9 
Thermodynamic optimization of the FeTiV system 
Cuiping 
Apr 2 
High Temperature Oxidation of Stainless Steels 
Undergraduate student 
Mar 26 
A firstprinciples approachto the study of gamma/gamma’ interfaces 
Xuan 
Mar 19 
Firstprinciples calculation of diffusion coefficients: Ni and NiX alloys 
Chelsey 
Mar 5 
Dr. Yi Wang’s presentation 
Yi 
Feb 27 
AIMD study of ferroelectricparaelectric transition in PbTiO3 
Huazhi 
Feb 20 
Electron Localization Morphology of Stacking Faults in Mg: A Firstprinciples Study 
Bill 
Feb 13 
Defect calculations of LSCO/LCFO perovskites 
Lei 
Feb 6 
Extension of SGTE data for pure elements to 0K using Debye model 
Bicheng 
Jan 30 
Dr Shunli’s Presentation on ONR Research 
Shunli 
Jan 23 
The search for a Wbased bulk metallic glass: a computational approach 
Alyson 
Jan 16 
Enumerating the double antisymmetry space groups 
Brian 
Jan 9 
Thermodynamic properties of alloy liquid based on abInitio Molecular Dynamics 
Jiajia 
Fall 2011
Date 
Title 
Presenter 
Dec 19 
A firstprinciples and CALPHAD investigation of the RheniumNiobium System 
Xuan 
Dec 12 
Firstprinciples calculation of diffusion coefficients: Ni and NiX alloys 
Chelsey 
Dec 5 
Undergraduate student presentations 
Undergraduate student 
Nov 14 
Firstprinciples study of phase transitions in solids: from metal to oxides 
Zhigang 
Nov 7 
Dr. Yi Wang’s Presentation 
Yi 
Oct 31 
Calculation of Lattice Thermal Conductivity by FirstPrinciples Phonon Approach 
Huazhi 
Oct 24 
Progress of Computational and Experimental Investigation of Thermodynamic and Physical Properties of Slags in Electro Slag Remelting 
Jiong 
Oct 10 
Candidacy presentation 
Bill 
Sep 26 
Defect Chemistry and Calphad Modeling of pseudobinary systems 
Lei 
Sep 12 
Thermodynamic Modeling of MgSnX (X=Sr,Ce) system and MgxMnSiO4 system 
Bicheng 
Sep 7 
Firstprinciples study of shear deformation: Temperaturedependent stacking fault and ideal strength of fcc Ni 
Shunli 
Aug 29 
Firstprinciples calculations and thermodynamic modeling of the HfW system 
Alyson 
Aug 24 
Debye model: I. Calculating the scaling factor II. Calculating vibrational properties from the elastic constant tensor 
Brian 
aasdf
Summer 2011
Date 
Title 
Presenter 
Aug 3 
Thermodynamics modeling of the PtY system 
Maddie Boyer 
July 27 
Diffusivity in ferromagnetic Ni via firstprinciples calculations 
Chelsey Zacherl 
July 20 
Firstprinciples calculations and thermodynamic modeling of the NiAlPt system 
DongEung Kim 
June 21 
Thermodynamic Modeling of LixFePO4 (LiFePO4FePO4) 
SungHoon Lee 
June 15 
Yi Wang 

June 8 
FirstPrinciples calculations and ThermoCalc modeling of the ZrRe System 
Bill Yi Wang 
June 1 
Grain Boundary and Cation Segregation in aCr2O3 
Huazhi Fang 
May 18  Talking the talk: How to make your presentation stellar!  Chelsey Zacherl and Alyson Lieser 
May 11  Progress of “Computational and Experimental Investigation of Thermodynamic and Physical Properties of Slags in Electro Slag Remelting (ESR)”  Jiong Wang 
aasdf
Spring 2011
Date 
Title 
Presenter 
May 4 
Thermodynamics and phase transitions in multiferroic BiFeO3: Applications for the deposition of thin films 
ZhiGang Mei 
April 27 
Mendeley and LaTeX 
Arkapol Saengdeejing 
April 20 
Undergraduates 

April 13 
CALPHAD Modeling BaOTiO2 La2O3TiO2 
Lei Zhang 
April 6 
Thermodynamic Modeling of MgSnSr system and Mg2SiO4Mn2SiO4 system 
BiCheng Zhou 
March 30 
Probability Distribution of Vacancies in Nanoparticles 
Brian Vanleeuwen 
March 23 
A FirstPrinciples Investigation of the HfW System 
Alyson Leiser 
March 16 
Annabelle Ling 

Feb 16 
Shear deformation, ideal strength, & stacking fault of fcc Ni and hcp Mg 
ShunLi Shang 
Feb 2 
Thermodynamic Modeling of the Fcc Order/Disorder Transformations in the CoPt System 
DongEung Kim 
Jan 26 
Diffusion calculations via firstprinciples 
Chelsey Zacherl 
Jan 19 
BiFeO3 Domain Wall Model 
Yi Wang 
Jan 5 
The genetics of grain boundaries from the solidliquid interface via AIMD 
Bill Yi Wang 
aasdf
Fall 2010
Date 
Title 
Presenter 
Dec 10 
Abinitio Molecular Dynamics Simulations Based on VASP 
Huazhi Fang 
Dec 8 
Dr. Liu 

Nov 3 
Firstprinciples calculations of Al alloys: enthalpies of formation and elastic properties 
Jiong Wang 
Oct 27 
Firstprinciples calculations of diffusion coefficients 
Swetha Ganeshan 
Oct 21 
Ab initio Study of HCPtoBCC Phase Transition in Ti 
Zhigang Mei 
Oct 13 
A firstprinciples study of elastic and diffusion properties of Mg based alloys 
Swetha Ganeshan 
Oct 6 
Reactive element effect on the diffusivity of chromia: an AIMD study for liquid 
Huazhi Fang 
Sept 29 
Thermodynamic Modeling of Defects in (La1xCax)FeO3d 
Sunghoon Lee 
Sept 24 
Modeling of SrCoO_{3}_{d} 
James Saal 
Sept 22 
Dr. Liu’s TKC Theory 
Dr. Liu 
Sept 15 
Modeling of HighTemperature Metallic Coating and Thermal Barrier Coating for Industrial Gas Turbines 
Guang Sheng 
Sept 8 
Thermodynamic Modeling of the CuHf System 
Arkapol Saengdeejing 
Sept 1 
The Development of Thermodynamic Databases for Mg alloys 
Hui Zhang 
Aug 25 
Firstprinciples calculations of phonon and thermodynamic properties of FeSi compounds 
Yongfeng Liang 
aasdf
Summer 2010
Date 
Title 
Presenter 
May 27 
The structure and dynamic properties of liquid W and Ni1xWx (x=0.1, 0.2) 
Bill Y Wang 
June 2 
The CALPHAD Remodeling of SrCoO_{3}_{d} 
James Saal 
June 11 
Firstprinciples calculations on FeSi system 
Yongfeng Liang 
June 18 
Calculating selfdiffusion and impurity diffusion coefficients in Mg: A firstprinciples approach 
Swetha Ganeshan 
June 30 
Firstprinciples study of pressuretemperature phase diagram of TiO_{2} 
Zhigang Mei 
July 8 
Tri’s, china, and diffusion 
Chelsey Zacherl 
July 15 
Lattice dynamics of antiphase boundaries in Ni_{3}Al 
Venkat Rao Manga 
July 29 
YPHON v2.0: Phonon calculations made simple and accurate 
Yi Wang 
Aug. 5 
Configurational contributions to thermodynamics from firstprinciples calculations 
Shunli Shang 
Aug. 12 
Thermodynamic and Mechanical Properties of Mg alloys: Integrated FirstPrinciples Calculations and CALPHAD Approach 
Hui Zhang 
Aug. 19 
Firstprinciples calculations and thermodynamic modeling of the AlPt and AlNiPt systems 
DongEung Kim 
aasdf
Spring 2010
Date 
Title 
Presenter 
Jan. 12 
Symmetry and Magnetism in CrY 
Brad Hasek 
Jan. 19 
Design of NarrowGap TiO_{2}: A Firstprinciples Approach 
Zhigang Mei 
Jan. 26 
Systematic method for symmetry investigations 
Chelsey Zacherl 
Feb. 4 
Calculation of phonon anomaly in B2 shape memory alloys from quasiharmonic approach 
Venkat Rao Manga 
Feb. 9 
YPHON: A Package for Phonon Properties for both Metals and Polarized Insulators 
Yi Wang 
Feb. 25 
Firstprinciples calculations of single crystal elastic stiffness constants 
Shunli Shang 
Mar. 2 
Structure and energetics of Ni from ab initio molecular dynamics calculations 
Hui Zhang 
Mar. 12 
Impurity diffusion in dilute Mg – Theory 
Swetha Ganeshan 
Mar. 25 
Reassessment of the CuZn system and a thermodynamic description of the CuSiZn system coupled with key experiments 
Jiong Wang 
Mar. 30 
Thermodynamic Modeling of the BC system 
Arkapol Saengdeejing 
Apr. 20 
Thermodynamic calculations and phasefield simulations of morphotropic phase boundary in (001) BiFeO3 thin films 
Guang Sheng 
Apr. 27 
SQS Calculations for HfRe 
Yan Ling 
Apr. 27 
Adhering PZT to Steel 
Laura Schell 
Apr. 27 
Diffusion couple investigation of the MgAl and the CaCeMg systems 
Lauren Skrabski Maddie Boyer 
Apr. 27 
A Diffusion Couple Investigation of the MgAl Binary System 
Laura Jean Lucca 
Apr. 27 
Computational Modeling of the CeSn Binary System Using CALPHAD Approach 
Justin Savrock 
May 4 
Thermodynamic Modeling of LaCaFeO system 
Sung Hoon Lee 
aasdf
Fall 2009
Date 
Title 
Presenter 
Aug. 28 
Densityfunctional study of the thermodynamics and PT diagram of Ti 
Zhigang Mei 
Aug. 31 
Firstprinciples calculations and thermodynamic modeling of ReY and ReTi systems 
Chelsey Zacherl 
Sep. 9 
Fundamental properties of L1_{2 }intermetallics from firstprinciples calculation 
Venkat Rao Manga 
Sep. 14 
Effects of Spin Structures on Phonons and Fermi Surface Topologies in BaFe2Al2 
Yi Wang 
Sep. 21 
Firstprinciples exploration of magnetic materials: The case of bcc Fe 
Shunli Shang 
Sep. 28 
Progress in thermodynamic modeling of the MgAlCa system 
Hui Zhang 
Oct. 12 
Temperature dependent elastic properties of Mg_{2}X binary compounds (X = Si, Ge, Sn,Ge) 
Swetha Ganeshan 
Nov. 2 
Novel Superconductors 
Arkapol Saengdeejing 
Nov. 9 
Phasefield simulation of thickness dependence on domain stability in ferroelectric thin films 
Guang Sheng 
Nov. 16 
Effect of Mg, Ca, and Zn on stability of LiBH_{4} through computational thermodynamics 
Sung Hoon Lee 
Nov. 23 
The structure and dynamic properties of liquid Al80Ni20 alloy 
Bill Y Wang 
Nov. 23 
Firstprinciples study on FeSi system 
Yongfeng Liang 
Nov. 30 
Thermodynamic modeling of the AlPt system 
DongEung Kim 
Dec. 7 
Firstprinciples Calculations and CALPHAD Modeling of HfRe 
Yan Ling 
Dec. 7 
Modeling of the CeSn System 
Justin Savrock 
Dec. 7 
Polishing MgAl Diffusion Couples 
Laura Jean Lucca 
Dec. 14 
The Remodeling of the LaCoO_{3} and SrCoO_{3} Phases 
James Saal 
aasdf
Summer 2009
Date 
Title 
Presenter 
May 25 
Thermodynamics, thermal expansion and elastic properties of NiAlPt based alloys 
Shunli Shang 
June 1 
Firstprinciples calculations of phonon and thermodynamic properties of Al, Mg and Al_{12}Mg_{17} 
Hui Zhang 
June 8 
Structural and thermodynamic properties of binary and ternary compounds in MgBC system 
Arkapol Saengdeejing 
June 15 
A modified Landau thermodynamic potential for SrTiO_{3} bulk crystal 
Guang Sheng 
July 14 
Thermodynamic Modeling for LaCaFeO Quaternary System 
Sung Hoon Lee 
July 20 
Coefficient of thermal expansion in ?+?´NiAlbased alloys by FirstPrinciples calculations 
DongEung Kim 
Aug. 12 
Thermodynamic Modeling of the CoPt System 
James Saal 
aasdf
Spring 2009
Date 
Title 
Presenter 
Jan. 15 
Firstprinciples thermodynamics from phonon and Debye model: application to Ni and Ni3Al 
Shunli Shang 
Jan. 21 
Ab initio thermodynamic properties of Al, Mg and Al12Mg17 
Hui Zhang 
Jan. 26 
The Gibbs Energy Function of Sr6Co5O15 from FP 
James Saal 
Feb. 4 
Finite Temperature Properties of B4C and The Thermodynamic Modeling 
Arkapol Saengdeejing 
Feb. 11 
Domain stability in strained SrTiO3 thin films 
Guang Sheng 
Feb. 25 
Stabilization of cubiczirconia by Lu2O3: a combined theoretical and experimental study 
Zhigang Mei 
Mar. 4 
Thermodynamic modeling of the FeNbNi ternary system by combining FirstPrinciples and CALPHAD methods 
DongEung Kim 
Mar. 20 
High temperature Elastic Constants, Impurity diffusion 
Swetha Ganeshan 
Apr. 1 
Thermodynamic Modeling of the LaCaFeO Quaternary System 
Sung Hoon Lee 
Apr. 8 
Firstprinciples calculation of planar fault energies in L12Ni3Al: Understanding anomalous flow behavior 
Venkat Rao Manga 
Apr. 15 
FirstPrinciples Calculations and Thermodynamic Modeling of the ReY system: Surviving HCP SQS Calculations 
Chelsey Zacherl 
May. 5 
Firstprinciples Approach to the Temperature Dependences of Stacking Faults’ Energeticsin Mg 
Yi Wang 
aasdf
Fall 2008
Date 
Title 
Presenter 
Sept. 5 
Prediction of pure Fe stability at 0K 
Sung Hoon Lee 
Sept. 15 
Thermodynamic Modeling, Phasefield simulation and Firstprinciples 
Swetha Ganeshan 
Sept. 22 
Prediction of alloying effects on elastic properties of Ni by FirstPrinciples 
DongEung Kim 
Oct. 17 
Thermodynamic Modeling of Zn doped LiBH_{4} for Hydrogen Storage Material 
Sung Hoon Lee 
Oct. 22 
Quasiharmonic approach, equation of state and partition function 
Shunli Shang 
Nov. 10 
Stable and Metastable Phase Stability of Ti at Zero Kelvin 
Zhigang Mei 
Nov. 17 
MD Simulation of Metallic Glass: DeformationInduced Crystallization 
Chelsey Zacherl 
Dec. 10 
Calculation of APB energies in the ordered L12Ni3Al (??) 
Venkat Rao Manga 
Dec. 15 
Spin Fluctuations: EuTiO3 
Yi Wang 
aasdf
Summer 2008
Date 
Title 
Presenter 
May 14 
Diffusivity from Firstprinciples 
Manjeera Mantina 
May 19 
Coupling Among Debye Model, Gruneisen Constant, and 0K EOS Form 
Yi Wang 
June 2 
Origin of anomalous elastic constants in MgCe: firstprinciples phonon calculations 
Shunli Shang 
June 30 
Predicting the Structural and Magnetic Phase Diagram of Co 
James Saal 
July 8 
Predict the phase stability of Mg at 0 K 
Hui Zhang 
July 14 
Cdoped MgB_{2} Lattice Parameter Prediction with Elastic Effect 
Arkapol Saengdeejing 
July 27 
Strain induced domain stability and structure in PbTiO_{3} and SrTiO_{3} ferroelectric thin films 
Guang Sheng 
aasdf
Spring 2008
Date 
Title 
Presenter 
Jan. 15 
Origin of Invar Anomalies: IsingSpinFlipping Model 
Yi Wang 
Jan. 22 
Theory and my understanding of force constants, elastic constants and phonon: Application to probe the origin of elastic anomalous in cementite, Fe_{3}C 
Shunli Shang 
Feb. 5 
Progress in Predicting Charge Disproportionation in LaCoO_{3}_{d} 
James Saal 
Feb. 12 
Solvus boundaries of metastable phases in AlMgSi system: Firstprinciples phonon calculations and thermodynamic modeling 
Hui Zhang 
Feb. 19 
Domain stability for ferroelectric thin films under anisotropic strains: a phasefield simulation 
Guang Sheng 
Feb. 26 
Firstprinciples Investigation for the Segregation of Amphoteric Dopants in BaTiO_{3} 
Arkapol Saengdeejing 
Mar. 4 
Elastic constants of Magnesium Binary Compounds from FirstPrinciples Calculations 
Swetha Ganeshan 
Mar. 18 
Thermodynamic Modeling for CaFeO_{3}_{d} Perovskite 
Sunghoon Lee 
Mar. 25 
Analysis of Diffusivity Trends 
Manjeera Mantina 
Apr. 1 
FirstPrinciples Elastic Constants of Ni_{31}X (X=alloying elements) systems 
DongEung Kim 
Apr. 8 
Phase transition of Molybdenum by firstprinciples approach 
Zhigang Mei 
Apr. 22 
Study of Hf, Y and Zr effects on TGO growth 
DongEung Kim 
aasdf
Fall 2007
Date 
Title 
Presenter 
Aug. 27 
Wrap Up: Work in Cerium from FirstPrinciples 
Yi Wang 
Oct. 8 
Partition behaviors of alloying elements in the NiCrNb alloys: Thermodynamic and kinetic investigations 
Shunli Shang 
Oct. 15 
Ab Initio Molecular Dynamics Calculations of Ni 
Hui Zhang 
Oct. 22 
Diffusivities via Firstprinciples 
Manjeera Mantina 
Oct. 29 
Thermodynamic Modeling of the Reactive Sintering of Nd:YAG 
James Saal 
Nov. 2 
Compilation of works on doped MgB_{2} 
Arkapol Saengdeejing 
Nov. 12 
An interesting topological index – Euler Number Calculations 
Guang Sheng 
Nov. 26 
Rareearths and their rare problems A firstprinciples study 
Swetha Ganeshan 
Dec. 3 
FirstPrinciples Phonon Calculations of Ni, Pd and Pt 
DongEung Kim 
Dec. 10 
Electrochemistry of Nipatterned anodes in SOFCs 
Venkateswara Rao Manga 
Dec. 17 
Understanding Filling Fraction Limits of Impurity in CoSb_{3} from Theory 
Zhigang Mei 
aasdf
Summer 2007
Date 
Title 
Presenter 
May 21 
The Purest Puzzle to Physics: FirstPrinciples Study on the ?a Isostructural Phase Transition of Cerium 
Yi Wang 
May 29 
Structural and Electronic Properties of Ferric Borate (FeBO_{3}) 
Shunli Shang 
June 4 
Tips & Techs for Thermodynamic Modeling 
Dongwon Shin 
June 12 
Barriers in Calculating Tracer Diffusivities via Firstprinciples 
Manjeera Mantina 
July 3 
Ab Initio Molecular Dynamics Calculations of Ni 
Hui Zhang 
July 10 
Exaggerated Grain Growth in Nd:YAG 
James Saal 
July 17 
Adding Elements to MgB_{2} 
Arkapol Saengdeejing 
July 30 
GGA+U Calculations of Rare Earths: Praseodymium, Neodymium 
Swetha Ganeshan 
Aug. 6 
Simulation and discussion of coarsening kinetics with large diffusional mobility disparity in two phases 
Guang Sheng 
Aug. 13 
Thermodynamic Modeling of the NiFeNb Ternary System 
DongEung Kim 
aasdf
Spring 2007
Date 
Title 
Presenter 
Jan. 08 
Extending Phonon Calculation 
Yi Wang 
Jan. 16 
Firstprinciples elastic constants: theory and applications 
Shunli Shang 
Jan. 23 
Firstprinciples study of fcc solution phases from special quasirandom structures 
Dongwon Shin 
Jan. 30 
Tracer Diffusivities in Pure Metals and Dilute Binary Alloys via Firstprinciples 
Manjeera Mantina 
Feb. 6 
Ab initio molecular dynamic calculations of Ni 
Hui Zhang 
Feb. 13 
Thermodynamic modeling of the Ni_{3}Fe phase in the FeNi system 
Takayuki Honda 
Mar. 6 
Thermodynamic Mechanism for Oriented Diamond Deposition on Si by HFCVD 
James Saal 
Mar. 12 
Effects of Carbon on Lattice Parameters of MgB_{2} Thin Films 
Arkapol Saengdeejing 
Mar. 19 
Thermodynamic investigation of Li_{1x}Mg_{x}BH_{4} for hydrogen storage applications 
Sung Hoon Lee 
Mar. 27 
Phasefield simulation of coarsening kinetics with large diffusional mobility differences in two phases 
Guang Sheng 
Apr. 10 
Thermodynamic modeling and firstprinciples calculations in LaNdPr system 
Swetha Ganeshan 
aasdf
Fall 2006
Date 
Title 
Presenter 
Sept. 11 
Effect of Alloy elements and Deformation on AusteniteProeutectoid Ferrite Transformation in FeCXi Systems 
Guang Sheng 
Sept. 18 
Make Calculations Easy and Fast 
Yi Wang 
Sept. 25 
Phonon, electronic and thermodynamic properties of a Arsenic 
Shunli Shang 
Oct. 02 
Selfdiffusion Coefficient via FP –things learnt and new observations 
Manjeera Mantina 
Oct. 09 
Phase stability of hafnium oxide and zirconium oxide on silicon substrate 
Dongwon Shin 
Oct. 23 
A study on phase stability of Pt nanoclusters on the graphite through molecular dynamics simulation 
Sung Hoon Lee 
Nov. 06 
Orderdisorder transformation and spinodal curves in the FeNi binary system 
Takayuki Honda 
Nov. 13 
Lattice parameter change of cdoped MgB2 thin films 
Arkapol Saengdeejing 
Nov. 20 
CECAM Tutorial: Quantum Simulation of Solids and Liquids 
James Saal 
Dec. 11 
Development Of Fusion Welding Techniques For TiAlNb Intermetallic Sheet Materials 
Swetha Ganeshan 
Thermodynamic Modeling of MgSi system 
Hui Zhang 
aasdf
Summer 2006
Date 
Title 
Presenter 
May 23 
Thermodynamic modeling of the HfSiO system 
Dongwon Shin 
May 29 
Application of the Lindemann’s Rule to Predict Melting Points of Metals using FP Calculations 
Raymundo Arróyave 
June 06 
Phase stability in a and ßrhombohedral boron 
Shunli Shang 
June 13 
Thermodynamic Modeling for AlSi System 
Tao Wang 
July 5 
Anharmonic Contributions to the total Free Energy of Crystals 
Raymundo Arróyave 
July 11 
Some Theoretical Tips in the Phonon Calculation 
Yi Wang 
July 18 
Firstprinciples Prediction of Selfdiffusion Coefficient 
Manjeera Mantina 
July 25 
Kinetic and thermodynamic modeling in the FeNi binary system 
Takayuki Honda 
Aug. 08 
Four Sublattice Order/Disorder Thermodynamic Modeling 
Sara Prins 
Visiting of ChangChun Institute of Applied Chemistry, Chinese Academy of Sciences 
Hui Zhang 

Aug. 15 
APB energy of ?’Ni3Al (L12) 
PeiTzu Cheng 
Aug. 29 
Properties of Barium Strontium Titanate from FirstPrinciples 
James Saal 
Sept. 05 
Lattice Parameter of CDoped MgB_{2} 
Arkapol Saengdeejing 
aasdf
Spring 2006
Date 
Title 
Presenter 
Jan. 10 
Ab Initio Calculation of Thermodynamic Properties: Classical MeanField Potential Approach vs Phonon Method 
Yi Wang 
Jan. 24 
plot_Th: Easy to use, scripts/octave code to postprocess vibrational, electronic DOS 
Raymundo Arróyave 
Jan. 31 
Firstprinciples calculations of lattice dynamics and phase diagram in BBa, BCa, and BSrsystems 
Shunli Shang 
Feb. 14 
Firstprinciples Prediction of Tracer Diffusivities at Dilute Concentrations 
Manjeera Mantina 
Feb. 21 
Point Defects 
Sara Prins 
Mar. 21 
How to improve your presentation 
Dongwon Shin 
Mar. 28 
Solute Effect on Ni_{3}Al Lattice 
Tao Wang 
Apr. 04 
Phonon calculation of Ce 
Hui Zhang 
Apr. 11 
Modeling Boron Carbide 
James Saal 
Apr. 18 
Lattice Constant of CDoped MgB_{2} Thin Film 
Arkapol Saengdeejing 
Apr. 25 
Widmanstatten Ferrite Nucleation in FeNi Meteorites 
Takayuki Honda 
May 02 
The nonlinear optical properties of PLT thin films grown by pulsed laser deposition 
PeiTzu Cheng 
aasdf
Fall 2005
Date 
Title 
Presenter 
Sept. 12 
Issue on Many Local Energy Minima 
Yi Wang 
Sept. 19 
Thermodynamic modeling for HCP phase of IVA Transition metalsoxygen binary systems 
Dongwon Shin 
Oct. 10 
2D Phasefield Study on NiAlMo 
Tao Wang 
Oct. 24 
Computer Simulations for Steel Plate Manufacturing Process 
Takayuki Honda 
Oct. 31 
Ternary AlNiPt 
Sara Prins 
Nov. 07 
Firstprinciples Prediction of Tracer Diffusivities in FCC Alloys 
Manjeera Mantina 
Nov. 14 
Firstprinciples calculations on CaCe and CeMg systems 
Hui Zhang 
Nov. 21 
Theory of SQS and the application in BaNiTi 
Shunli Shang 
Nov. 28 
The 2nd symposium on Infrared Materials and Technologies 
Hui Zhang 
Annealing Behavior of AISI 430 
Arkapol Saengdeejing 

Dec. 05 
SingleWalled Nanotube (SWNT) Composites 
James Saal 
Dec. 12 
Towards a thermodynamic description of the PtAlCrNisystem 
Johannes Preußner 
Ab Initio Molecular Dynamics(AIMD): Impletmentation Within Vasp Code 
Xidong Hui 
aasdf
Summer 2005
Date 
Title 
Presenter 
June 20 
Introduction to Ab init 
Dongwon Shin 
June 27 
Thermodynamic Modeling of LaCoO3d 
Mei Yang 
July 11 
Thermodynamic modeling of CaCe CeMg and AlMgSi systems 
Hui Zhang 
July 25 
Analysis of Structural Relaxation in HCP SQS 
Raymundo Arróyave and Dongwon Shin 
aasdf
Spring 2005
Date 
Title 
Presenter 
Jan. 10 
Parallel programming with MPI 
Tao Wang 
Jan. 17 
NSF I/UCRC on computational materials design (CCMD) 
Dr. ZiKui Liu 
Jan. 24 
Thermodynamic modeling of AlMg binary system 
Yu Zhong 
Jan. 31 
From firstprinciples to crystallography 
Dongwon Shin 
Feb. 07 
Thermodynamic modeling of La_{1x}Sr_{x}CoO_{3}_{d} and its applications 
Mei Yang 
Feb. 21 
Reactivity of the Mg vapor with substrate materials 
ZhiJie Liu 
Feb. 28 
The AlNiPt ternary system 
Sara Prins 
Mar. 21 
Modeling of CaCe system 
Hui Zhang 
Mar. 28 
Vibrational calculations 
Bill Golumbfskie 
Apr. 04 
Grain refinement in MgZnZr: a thermodynamic approach 
Raymundo Arróyave 
aasdf
Fall 2004
Date 
Title 
Presenter 
Oct. 05 
Seminar on scientific writing 
Raymundo Arróyave 
Oct. 12 
System materials design of phase change materials in catalytic converter 
Yu Zhong 
Nov. 02 
GNU plot 
Dongwon Shin 
Nov. 09 
Updating LaCoO_{3}_{d} thermodynamic modeling by SQS’s 
Mei Yang 
Nov. 16 
Theoretical investigations of evaporation process in MTTiCN deposition 
ZhiJie Liu 
Nov. 23 
First principle and experimental results 
Sara Prins 
Nov. 30 
Hydrogen storage and magnetic properties of SmNiAl 
Hui Zhang 
Dec. 07 
Firstprinciple calculations for ternary AlNiY compounds 
Bill Golumbfskie 
Dec. 14 
Free energy at finite temperatures 
Raymundo Arróyave 
aasdf
Summer 2004
Date 
Title 
Presenter 
May 10 
The phase diagrams of alkali metalsalkali metals 
Shengjun Zhang 
May 24 
Useful tools for FP calculations (plus what I have been doing) 
Ray Arroyave 
June 07 
Practice on Ph.D. thesis 
Chao Jiang 
July 19 
Total energy calculation of gases by VASP 
Mei Yang 
Aug. 09 
SQS calculation of HCP phase 
Dongwon Shin 
Aug. 23 
Interview at Geogia Tech 
Dr. ShiHuai Zhou 
Aug. 31 
Effect of solutes on lattice parameter by firstprinciple calculations 
Tao Wang 
Intern report 
Yu Zhong 

Sept. 14 
Recent experimental work, imaging and fractography 
Bill Golumbfskie 
Review: Summer 
Sara Prins 

Sept. 21 
An introduction of myself 
ZhiJie Liu 
Sept. 28 
Phase research lab 
Dr. ZiKui Liu 
aasdf
Spring 2004
Date 
Title 
Presenter 
Jan. 12 
Wien2K 
Yu Zhong 
Cluster expansions and SQS calculations in alloy theoretical automated tookit 
Chao Jiang 

Jan. 26 
VASP 
Mei Yang 
Useful utilities on UNIX system 
Dongwon Shin 

Feb. 09 
CALPHAD modeling of orderdisorder phases 
Sara Prins 
Vabriational entropy calculation in alloy theoretical automated toolkit (ATAT) 
Dr. ShiHuai Zhou 

Feb. 23 
Prediction of the surface tension of CaLiNa system 
Shengjun Zhang 
Some observations and trends of the new AlYNiCo materials 
Bill Golumbfskie 

Mar. 22 
Firstprinciples calculations on dilute solid solutions 
Tao Wang 
Programming with visual basic 
ZhiJie Liu 

Apr. 05 
VASP for computational thermodynamics 
Dongwon Shin 
Phase research lab 
Dr. ZiKui Liu 

Apr. 19 
Integration of computational tools for designing materials 
Dr. ShiHuai Zhou 
Phase research lab 
Dr. ZiKui Liu 
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Fall 2003
Date 
Title 
Presenter 
Sept. 12 
My life: yesterday, today and tomorrow… 
Sara Prins 
Phase research lab 
Dr. ZiKui Liu 

Sept. 19 
Laves phases in MgAlCa ternary system 
Yu Zhong 
Sept. 26 
Special quasirandom structures: their application to bcc alloys 
Chao Jiang 
Oct. 31 
Statistical analysis of thermodynamic database development 
Dongwon Shin 
Nov. 14 
Prediction of the viscosity of CaLiNa system 
Shengjun Zhang 
Nov. 21 
Increased toughness of an AlYNiCo alloy for use at elevated temperatures 
Bill Golumbfskie 
Dec. 05 
Vacancy formation of energy by first principle calculations 
Tao Wang 
Dec. 12 
Evaluation of the thermodynamic properties of the NiTa system with firstprinciples calculation data 
Dr. Shihuai Zhou 
Userinterface development 
ZhiJie Liu 

Dec. 19 
Thermodynamic modeling of the LaSrCoO 
Mei Yang 
Phase research lab 
Dr. ZiKui Liu 
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Summer 2003
Date 
Title 
Presenter 
July 01 
Thermodynamic modeling of NaF, KF and KNa systems 
Carl Brubaker 
July 15 
An introduction to Turkey 
Koray Ozturk 
July 29 
Thermodynamic modeling of the binary magnesiumcopper system incorporating the first principle calculations 
Dr. ShiHuai Zhou 
Aug. 15 
Mechanisms of CVD coatings 
ZhiJie Liu 
Aug. 26 
Thermodynamic modeling of the LaCoO_{3}_{d} 
Mei Yang 
May 05 
Stability of perovskites 
Dr. ZiKui Liu 
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Spring 2003
Date 
Title 
Presenter 
Jan. 20 
Computational thermodynamics and experimental investigation of magnesium alloys 
Yu Zhong 
The basics of modern sport fencing 
Carl Brubaker 

Feb. 10 
Reassessing thermodynamics of AlCu using firstprinciples calculations 
Chao Jiang 
Modeling and automation of pure element thermodynamic database development 
Dongwon Shin 

Feb. 24 
Phase identification and microanalysis in the MgAlCa alloy system 
Koray Ozturk 
The quaternary NiAlMoTa thermodynamic database for Nibase superalloys 
Dr. ShiHuai Zhou 

Mar. 24 
Thermodynamic assessment of the AlYNiCo system for high temperature alloy design 
Bill Golumbfskie 
Thermodynamic modeling of the CaLiNa system 
Shengjun Zhang 

Apr. 14 
Diffusion in L12Ni3Al ordered phase 
Tao Wang 
Modeling of low pressure CVD diamond growth 
ZhiJie Liu 

May 05 
The comparison of old and new pure iron modeling 
Mei Yang 
Stability of Perovskites 
Dr. ZiKui Liu 
aasdf
2001 and 2002
Date 
Title 
Presenter 
Dec. 3, 2001 
Evaluation of the Thermodynamic Properties of the ReTaW system 
Dr. Shihuai Zhou 
Dec. 16, 2001 
Microstructure and Mechanical Properties of SprayFormed AlYNiCo 
Bill Golumbfskie 
Jan. 6, 2002 
The Liberty Ships of WW2 
Carl Brubaker 
Jan. 28, 2002 
Liquation in AlCu Alloys: Computational and Experimental Investigations 
Chao Jiang 
Feb. 4, 2002 
Computational Thermodynamics and Experimental Investigation of MgAlCaSr Alloys 
Koray Ozturk 
Apr. 5, 2002 
Computational Thermodynamic Modeling of the CaZn System 
Carl Brubaker 
Apr. 8, 2002 
Firstprinciples calculations of laves phases 
Yu Zhong 
July 15, 2002 
Ternary phase diagrams and solubility for group III nitrides 
ZhiJie Liu 
Aug. 12, 2002 
Liquation in AlCu system 
Chao Jiang 
Aug. 26, 2002 
New Semester Discussing 
Dr. ZiKui Liu 
Sept. 17, 2002 
Computational Thermodynamics and Experimental investigation of Mg Alloys 
Yu Zhong 
Oct. 7, 2002 
Thermodynamic modeling of the binary BariumOxygen system 
Dr. Shihuai Zhou 
Phase identification and microanalysis in the MaAlGa system 
Koray Ozturk 

Oct. 28, 2002 
A study on the Zn double layers deposited by thermal evaporation process 
Dongwon Shin 
Study on morphology, chemical compositions and size distribution of rare earth oxides and the factors effecting on them 
Shengjun Zhang 

Nov. 18, 2002 
Post Master’s work 
Bill Golumbfskie 
Thermodynamic assessment of AlHf system 
Tao Wang 

Dec. 9, 2002 
CVD coating inserts in ther commercial cutting tools 
ZhiJie Liu 
Thermodynamic modeling of organic carbonates and beyond 
Dr. ZiKui Liu 