Group Seminar

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 semi-metals

Yi

Nov 6

Thermodynamic properties of perovskites

Lei

Oct 30

Diffusion Coefficients of Mg from first-principles calculations

Bi-Cheng

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

Self-introduction 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 β-SiC: A first-principles study

Bill

Sep 7

Self-introduction of new students

Yong-Jie, Richard, Neal, Austin

Aug 28

TKC Theory

Dr. Liu

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Summer 2012

Date

Title

Presenter

Aug 20

A first-principles 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. First-Principles Manual Update

Bi-Cheng

July 16

Energetic of point defect in perovskite:Application to database development

Lei

July 9

Strain-stress curves of dilute Mg-X 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 Ni-X dilute binary alloys

Chelsey

May 28

Investigating the abnormal photoluminescence of nano beta-SiC

Bill

May 21

Progress on charge disproportionation

Yi

May 18

Thermodynamic origin of negative thermal expansion in solids

Dr. Liu

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Spring 2012

Date

Title

Presenter

Apr 9

Thermodynamic optimization of the Fe-Ti-V system

Cuiping

Apr 2

High Temperature Oxidation of Stainless Steels

Undergraduate student

Mar 26

A first-principles approachto the study of gamma/gamma’ interfaces

Xuan

Mar 19

First-principles calculation of diffusion coefficients: Ni and Ni-X alloys

Chelsey

Mar 5

Dr. Yi Wang’s presentation

Yi

Feb 27

AIMD study of ferroelectric-paraelectric transition in PbTiO3

Huazhi

Feb 20

Electron Localization Morphology of Stacking Faults in Mg: A First-principles 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 W-based 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 ab-Initio Molecular Dynamics

Jiajia

Fall 2011

Date

Title

Presenter

Dec 19

A first-principles and CALPHAD investigation of the Rhenium-Niobium System

Xuan

Dec 12

First-principles calculation of diffusion coefficients: Ni and Ni-X alloys

Chelsey

Dec 5

Undergraduate student presentations

Undergraduate student

Nov 14

First-principles 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 First-Principles 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 Mg-Sn-X (X=Sr,Ce) system and MgxMnSiO4 system

Bicheng

Sep 7

First-principles study of shear deformation: Temperature-dependent stacking fault and ideal strength of fcc Ni

Shunli

Aug 29

First-principles calculations and thermodynamic modeling of the Hf-W system

Alyson

Aug 24

Debye model: I. Calculating the scaling factor II. Calculating vibrational properties from the elastic constant tensor

Brian

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Summer 2011

Date

Title

Presenter

Aug 3

Thermodynamics modeling of the Pt-Y system

Maddie Boyer

July 27

Diffusivity in ferromagnetic Ni via first-principles calculations

Chelsey Zacherl

July 20

First-principles calculations and thermodynamic modeling of the Ni-Al-Pt system

DongEung Kim

June 21

Thermodynamic Modeling of LixFePO4 (LiFePO4-FePO4)

SungHoon Lee

June 15

Yi Wang

June 8

First-Principles calculations and Thermo-Calc modeling of the Zr-Re System

Bill Yi Wang

June 1

Grain Boundary and Cation Segregation in a-Cr2O3

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

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Spring 2011

Date

Title

Presenter

May 4

Thermodynamics and phase transitions in multiferroic BiFeO3: Applications for the deposition of thin films

Zhi-Gang Mei

April 27

Mendeley and LaTeX

Arkapol Saengdeejing

April 20

Undergraduates

April 13

CALPHAD Modeling BaO-TiO2 La2O3-TiO2

Lei Zhang

April 6

Thermodynamic Modeling of Mg-Sn-Sr system and Mg2SiO4-Mn2SiO4 system

Bi-Cheng Zhou

March 30

Probability Distribution of Vacancies in Nanoparticles

Brian Vanleeuwen

March 23

A First-Principles Investigation of the Hf-W 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 Co-Pt System

DongEung Kim

Jan 26

Diffusion calculations via first-principles

Chelsey Zacherl

Jan 19

BiFeO3 Domain Wall Model

Yi Wang

Jan 5

The genetics of grain boundaries from the solid-liquid interface via AIMD

Bill Yi Wang

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Fall 2010

Date

Title

Presenter

Dec 10

Ab-initio Molecular Dynamics Simulations Based on VASP

Huazhi Fang

Dec 8

Dr. Liu

Nov 3

First-principles calculations of Al alloys: enthalpies of formation and elastic properties

Jiong Wang

Oct 27

First-principles calculations of diffusion coefficients

Swetha Ganeshan

Oct 21

Ab initio Study of HCP-to-BCC Phase Transition in Ti

Zhigang Mei

Oct 13

A first-principles 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 (La1-xCax)FeO3-d

Sunghoon Lee

Sept 24

Modeling of SrCoO3-d

James Saal

Sept 22

Dr. Liu’s TKC Theory

Dr. Liu

Sept 15

Modeling of High-Temperature Metallic Coating and Thermal Barrier Coating for Industrial Gas Turbines

Guang Sheng

Sept 8

Thermodynamic Modeling of the Cu-Hf System

Arkapol Saengdeejing

Sept 1

The Development of Thermodynamic Databases for Mg alloys

Hui Zhang

Aug 25

First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

Yongfeng Liang

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Summer 2010

Date

Title

Presenter

May 27

The structure and dynamic properties of liquid W and Ni1-xWx (x=0.1, 0.2)

Bill Y Wang

June 2

The CALPHAD Remodeling of SrCoO3-d

James Saal

June 11

First-principles calculations on Fe-Si system

Yongfeng Liang

June 18

Calculating self-diffusion and impurity diffusion coefficients in Mg: A first-principles approach

Swetha Ganeshan

June 30

First-principles study of pressure-temperature phase diagram of TiO2

Zhigang Mei

July 8

Tri’s, china, and diffusion

Chelsey Zacherl

July 15

Lattice dynamics of antiphase boundaries in Ni3Al

Venkat Rao Manga

July 29

YPHON v2.0: Phonon calculations made simple and accurate

Yi Wang

Aug. 5

Configurational contributions to thermodynamics from first-principles calculations

Shunli Shang

Aug. 12

Thermodynamic and Mechanical Properties of Mg alloys: Integrated First-Principles Calculations and CALPHAD Approach

Hui Zhang

Aug. 19

First-principles calculations and thermodynamic modeling of the Al-Pt and Al-Ni-Pt systems

DongEung Kim

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Spring 2010

Date

Title

Presenter

Jan. 12

Symmetry and Magnetism in Cr-Y

Brad Hasek

Jan. 19

Design of Narrow-Gap TiO2: A First-principles Approach

Zhigang Mei

Jan. 26

Systematic method for symmetry investigations

Chelsey Zacherl

Feb. 4

Calculation of phonon anomaly in B2 shape memory alloys from quasi-harmonic approach

Venkat Rao Manga

Feb. 9

YPHON: A Package for Phonon Properties for both Metals and Polarized Insulators

Yi Wang

Feb. 25

First-principles 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 Cu-Zn system and a thermodynamic description of the Cu-Si-Zn system coupled with key experiments

Jiong Wang

Mar. 30

Thermodynamic Modeling of the B-C system

Arkapol Saengdeejing

Apr. 20

Thermodynamic calculations and phase-field simulations of morphotropic phase boundary in (001) BiFeO3 thin films

Guang Sheng

Apr. 27

SQS Calculations for Hf-Re

Yan Ling

Apr. 27

Adhering PZT to Steel

Laura Schell

Apr. 27

Diffusion couple investigation of the Mg-Al and the Ca-Ce-Mg systems

Lauren Skrabski

Maddie Boyer

Apr. 27

A Diffusion Couple Investigation of the Mg-Al Binary System

Laura Jean Lucca

Apr. 27

Computational Modeling of the Ce-Sn Binary System Using CALPHAD Approach

Justin Savrock

May 4

Thermodynamic Modeling of La-Ca-Fe-O system

Sung Hoon Lee

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Fall 2009

Date

Title

Presenter

Aug. 28

Density-functional study of the thermodynamics and P-T diagram of Ti

Zhigang Mei

Aug. 31

First-principles calculations and thermodynamic modeling of Re-Y and Re-Ti systems

Chelsey Zacherl

Sep. 9

Fundamental properties of L12 intermetallics from first-principles calculation

Venkat Rao Manga

Sep. 14

Effects of Spin Structures on Phonons and Fermi Surface Topologies in BaFe2Al2

Yi Wang

Sep. 21

First-principles exploration of magnetic materials: The case of bcc Fe

Shunli Shang

Sep. 28

Progress in thermodynamic modeling of the Mg-Al-Ca system

Hui Zhang

Oct. 12

Temperature dependent elastic properties of Mg2X binary compounds (X = Si, Ge, Sn,Ge)

Swetha Ganeshan

Nov. 2

Novel Superconductors

Arkapol Saengdeejing

Nov. 9

Phase-field simulation of thickness dependence on domain stability in ferroelectric thin films

Guang Sheng

Nov. 16

Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics

Sung Hoon Lee

Nov. 23

The structure and dynamic properties of liquid Al80Ni20 alloy

Bill Y Wang

Nov. 23

First-principles study on Fe-Si system

Yongfeng Liang

Nov. 30

Thermodynamic modeling of the Al-Pt system

DongEung Kim

Dec. 7

First-principles Calculations and CALPHAD Modeling of Hf-Re

Yan Ling

Dec. 7

Modeling of the Ce-Sn System

Justin Savrock

Dec. 7

Polishing Mg-Al Diffusion Couples

Laura Jean Lucca

Dec. 14

The Remodeling of the LaCoO3 and SrCoO3 Phases

James Saal

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Summer 2009

Date

Title

Presenter

May 25

Thermodynamics, thermal expansion and elastic properties of Ni-Al-Pt based alloys

Shunli Shang

June 1

First-principles calculations of phonon and thermodynamic properties of Al, Mg and Al12Mg17

Hui Zhang

June 8

Structural and thermodynamic properties of binary and ternary compounds in Mg-B-C system

Arkapol Saengdeejing

June 15

A modified Landau thermodynamic potential for SrTiO3 bulk crystal

Guang Sheng

July 14

Thermodynamic Modeling for La-Ca-Fe-O Quaternary System

Sung Hoon Lee

July 20

Coefficient of thermal expansion in ?+?´Ni-Al-based alloys by First-Principles calculations

DongEung Kim

Aug. 12

Thermodynamic Modeling of the Co-Pt System

James Saal

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Spring 2009

Date

Title

Presenter

Jan. 15

First-principles 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 cubic-zirconia by Lu2O3: a combined theoretical and experimental study

Zhigang Mei

Mar. 4

Thermodynamic modeling of the Fe-Nb-Ni ternary system by combining First-Principles and CALPHAD methods

DongEung Kim

Mar. 20

High temperature Elastic Constants, Impurity diffusion

Swetha Ganeshan

Apr. 1

Thermodynamic Modeling of the La-Ca-Fe-O Quaternary System

Sung Hoon Lee

Apr. 8

First-principles calculation of planar fault energies in L12-Ni3Al: Understanding anomalous flow behavior

Venkat Rao Manga

Apr. 15

First-Principles Calculations and Thermodynamic Modeling of the Re-Y system: Surviving HCP SQS Calculations

Chelsey Zacherl

May. 5

First-principles Approach to the Temperature Dependences of Stacking Faults’ Energeticsin Mg

Yi Wang

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Fall 2008

Date

Title

Presenter

Sept. 5

Prediction of pure Fe stability at 0K

Sung Hoon Lee

Sept. 15

Thermodynamic Modeling, Phase-field simulation and First-principles

Swetha Ganeshan

Sept. 22

Prediction of alloying effects on elastic properties of Ni by First-Principles

DongEung Kim

Oct. 17

Thermodynamic Modeling of Zn doped LiBH4 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: Deformation-Induced Crystallization

Chelsey Zacherl

Dec. 10

Calculation of APB energies in the ordered L12-Ni3Al (??)

Venkat Rao Manga

Dec. 15

Spin Fluctuations: EuTiO3

Yi Wang

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Summer 2008

Date

Title

Presenter

May 14

Diffusivity from First-principles

Manjeera Mantina

May 19

Coupling Among Debye Model, Gruneisen Constant, and 0-K EOS Form

Yi Wang

June 2

Origin of anomalous elastic constants in MgCe: first-principles 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

C-doped MgB2 Lattice Parameter Prediction with Elastic Effect

Arkapol Saengdeejing

July 27

Strain induced domain stability and structure in PbTiO3 and SrTiO3 ferroelectric thin films

Guang Sheng

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Spring 2008

Date

Title

Presenter

Jan. 15

Origin of Invar Anomalies: Ising-Spin-Flipping 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, Fe3C

Shunli Shang

Feb. 5

Progress in Predicting Charge Disproportionation in LaCoO3-d

James Saal

Feb. 12

Solvus boundaries of metastable phases in Al-Mg-Si system: First-principles phonon calculations and thermodynamic modeling

Hui Zhang

Feb. 19

Domain stability for ferroelectric thin films under anisotropic strains: a phase-field simulation

Guang Sheng

Feb. 26

First-principles Investigation for the Segregation of Amphoteric Dopants in BaTiO3

Arkapol Saengdeejing

Mar. 4

Elastic constants of Magnesium Binary Compounds from First-Principles Calculations

Swetha Ganeshan

Mar. 18

Thermodynamic Modeling for CaFeO3-d Perovskite

Sunghoon Lee

Mar. 25

Analysis of Diffusivity Trends

Manjeera Mantina

Apr. 1

First-Principles Elastic Constants of Ni31-X (X=alloying elements) systems

DongEung Kim

Apr. 8

Phase transition of Molybdenum by first-principles 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 First-Principles

Yi Wang

Oct. 8

Partition behaviors of alloying elements in the Ni-Cr-Nb alloys: Thermodynamic and kinetic investigations

Shunli Shang

Oct. 15

Ab Initio Molecular Dynamics Calculations of Ni

Hui Zhang

Oct. 22

Diffusivities via First-principles

Manjeera Mantina

Oct. 29

Thermodynamic Modeling of the Reactive Sintering of Nd:YAG

James Saal

Nov. 2

Compilation of works on doped MgB2

Arkapol Saengdeejing

Nov. 12

An interesting topological index – Euler Number Calculations

Guang Sheng

Nov. 26

Rare-earths and their rare problems -A first-principles study

Swetha Ganeshan

Dec. 3

First-Principles Phonon Calculations of Ni, Pd and Pt

DongEung Kim

Dec. 10

Electrochemistry of Ni-patterned anodes in SOFCs

Venkateswara Rao Manga

Dec. 17

Understanding Filling Fraction Limits of Impurity in CoSb3 from Theory

Zhigang Mei

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Summer 2007

Date

Title

Presenter

May 21

The Purest Puzzle to Physics: First-Principles Study on the ?-a Isostructural Phase Transition of Cerium

Yi Wang

May 29

Structural and Electronic Properties of Ferric Borate (FeBO3)

Shunli Shang

June 4

Tips & Techs for Thermodynamic Modeling

Dongwon Shin

June 12

Barriers in Calculating Tracer Diffusivities via First-principles

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 MgB2

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 Ni-Fe-Nb Ternary System

DongEung Kim

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Spring 2007

Date

Title

Presenter

Jan. 08

Extending Phonon Calculation

Yi Wang

Jan. 16

First-principles elastic constants: theory and applications

Shunli Shang

Jan. 23

First-principles study of fcc solution phases from special quasirandom structures

Dongwon Shin

Jan. 30

Tracer Diffusivities in Pure Metals and Dilute Binary Alloys via First-principles

Manjeera Mantina

Feb. 6

Ab initio molecular dynamic calculations of Ni

Hui Zhang

Feb. 13

Thermodynamic modeling of the Ni3Fe phase in the Fe-Ni 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 MgB2 Thin Films

Arkapol Saengdeejing

Mar. 19

Thermodynamic investigation of Li1-xMgxBH4 for hydrogen storage applications

Sung Hoon Lee

Mar. 27

Phase-field simulation of coarsening kinetics with large diffusional mobility differences in two phases

Guang Sheng

Apr. 10

Thermodynamic modeling and first-principles calculations in La-Nd-Pr system

Swetha Ganeshan

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Fall 2006

Date

Title

Presenter

Sept. 11

Effect of Alloy elements and Deformation on Austenite-Proeutectoid Ferrite Transformation in Fe-C-Xi 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

Self-diffusion 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

Order-disorder transformation and spinodal curves in the Fe-Ni binary system

Takayuki Honda

Nov. 13

Lattice parameter change of c-doped 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 Ti-Al-Nb Intermetallic Sheet Materials

Swetha Ganeshan

Thermodynamic Modeling of Mg-Si system

Hui Zhang

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Summer 2006

Date

Title

Presenter

May 23

Thermodynamic modeling of the Hf-Si-O system

Dongwon Shin

May 29

Application of the Lindemann’s Rule to Predict Melting Points of Metals using F-P Calculations

Raymundo Arróyave

June 06

Phase stability in a- and ß-rhombohedral boron

Shunli Shang

June 13

Thermodynamic Modeling for Al-Si 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

First-principles Prediction of Self-diffusion Coefficient

Manjeera Mantina

July 25

Kinetic and thermodynamic modeling in the Fe-Ni 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)

Pei-Tzu Cheng

Aug. 29

Properties of Barium Strontium Titanate from First-Principles

James Saal

Sept. 05

Lattice Parameter of C-Doped MgB2

Arkapol Saengdeejing

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Spring 2006

Date

Title

Presenter

Jan. 10

Ab Initio Calculation of Thermodynamic Properties: Classical Mean-Field Potential Approach vs Phonon Method

Yi Wang

Jan. 24

plot_Th: Easy to use, scripts/octave code to post-process vibrational, electronic DOS

Raymundo Arróyave

Jan. 31

First-principles calculations of lattice dynamics and phase diagram in B-Ba, B-Ca, and B-Srsystems

Shunli Shang

Feb. 14

First-principles 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 Ni3Al Lattice

Tao Wang

Apr. 04

Phonon calculation of Ce

Hui Zhang

Apr. 11

Modeling Boron Carbide

James Saal

Apr. 18

Lattice Constant of C-Doped MgB2 Thin Film

Arkapol Saengdeejing

Apr. 25

Widmanstatten Ferrite Nucleation in Fe-Ni Meteorites

Takayuki Honda

May 02

The nonlinear optical properties of PLT thin films grown by pulsed laser deposition

Pei-Tzu Cheng

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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 metals-oxygen binary systems

Dongwon Shin

Oct. 10

2D Phase-field Study on Ni-Al-Mo

Tao Wang

Oct. 24

Computer Simulations for Steel Plate Manufacturing Process

Takayuki Honda

Oct. 31

Ternary Al-Ni-Pt

Sara Prins

Nov. 07

First-principles Prediction of Tracer Diffusivities in FCC Alloys

Manjeera Mantina

Nov. 14

First-principles calculations on Ca-Ce and Ce-Mg systems

Hui Zhang

Nov. 21

Theory of SQS and the application in Ba-Ni-Ti

Shunli Shang

Nov. 28

The 2nd symposium on Infrared Materials and Technologies

Hui Zhang

Annealing Behavior of AISI 430

Arkapol Saengdeejing

Dec. 05

Single-Walled Nanotube (SWNT) Composites

James Saal

Dec. 12

Towards a thermodynamic description of the Pt-Al-Cr-Ni-system

Johannes Preußner

Ab Initio Molecular Dynamics(AIMD): Impletmentation Within Vasp Code

Xidong Hui

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Summer 2005

Date

Title

Presenter

June 20

Introduction to Ab init

Dongwon Shin

June 27

Thermodynamic Modeling of LaCoO3-d

Mei Yang

July 11

Thermodynamic modeling of Ca-Ce Ce-Mg and Al-Mg-Si systems

Hui Zhang

July 25

Analysis of Structural Relaxation in HCP SQS

Raymundo Arróyave and Dongwon Shin

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Spring 2005

Date

Title

Presenter

Jan. 10

Parallel programming with MPI

Tao Wang

Jan. 17

NSF I/UCRC on computational materials design (CCMD)

Dr. Zi-Kui Liu

Jan. 24

Thermodynamic modeling of Al-Mg binary system

Yu Zhong

Jan. 31

From first-principles to crystallography

Dongwon Shin

Feb. 07

Thermodynamic modeling of La1-xSrxCoO3-d and its applications

Mei Yang

Feb. 21

Reactivity of the Mg vapor with substrate materials

Zhi-Jie Liu

Feb. 28

The Al-Ni-Pt ternary system

Sara Prins

Mar. 21

Modeling of Ca-Ce system

Hui Zhang

Mar. 28

Vibrational calculations

Bill Golumbfskie

Apr. 04

Grain refinement in Mg-Zn-Zr: a thermodynamic approach

Raymundo Arróyave

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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 LaCoO3-d thermodynamic modeling by SQS’s

Mei Yang

Nov. 16

Theoretical investigations of evaporation process in MT-TiCN deposition

Zhi-Jie Liu

Nov. 23

First principle and experimental results

Sara Prins

Nov. 30

Hydrogen storage and magnetic properties of SmNiAl

Hui Zhang

Dec. 07

First-principle calculations for ternary Al-Ni-Y compounds

Bill Golumbfskie

Dec. 14

Free energy at finite temperatures

Raymundo Arróyave

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Summer 2004

Date

Title

Presenter

May 10

The phase diagrams of alkali metals-alkali 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. Shi-Huai Zhou

Aug. 31

Effect of solutes on lattice parameter by first-principle 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

Zhi-Jie Liu

Sept. 28

Phase research lab

Dr. Zi-Kui 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 order-disorder phases

Sara Prins

Vabriational entropy calculation in alloy theoretical automated toolkit (ATAT)

Dr. Shi-Huai Zhou

Feb. 23

Prediction of the surface tension of Ca-Li-Na system

Shengjun Zhang

Some observations and trends of the new Al-Y-Ni-Co materials

Bill Golumbfskie

Mar. 22

First-principles calculations on dilute solid solutions

Tao Wang

Programming with visual basic

Zhi-Jie Liu

Apr. 05

VASP for computational thermodynamics

Dongwon Shin

Phase research lab

Dr. Zi-Kui Liu

Apr. 19

Integration of computational tools for designing materials

Dr. Shi-Huai Zhou

Phase research lab

Dr. Zi-Kui Liu

aasdf

Fall 2003

Date

Title

Presenter

Sept. 12

My life: yesterday, today and tomorrow…

Sara Prins

Phase research lab

Dr. Zi-Kui Liu

Sept. 19

Laves phases in Mg-Al-Ca 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 Ca-Li-Na system

Shengjun Zhang

Nov. 21

Increased toughness of an Al-Y-Ni-Co 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 Ni-Ta system with first-principles calculation data

Dr. Shihuai Zhou

User-interface development

Zhi-Jie Liu

Dec. 19

Thermodynamic modeling of the La-Sr-Co-O

Mei Yang

Phase research lab

Dr. Zi-Kui Liu

aasdf

Summer 2003

Date

Title

Presenter

July 01

Thermodynamic modeling of Na-F, K-F and K-Na systems

Carl Brubaker

July 15

An introduction to Turkey

Koray Ozturk

July 29

Thermodynamic modeling of the binary magnesium-copper system incorporating the first principle calculations

Dr. Shi-Huai Zhou

Aug. 15

Mechanisms of CVD coatings

Zhi-Jie Liu

Aug. 26

Thermodynamic modeling of the LaCoO3-d

Mei Yang

May 05

Stability of perovskites

Dr. Zi-Kui 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 Al-Cu using first-principles calculations

Chao Jiang

Modeling and automation of pure element thermodynamic database development

Dongwon Shin

Feb. 24

Phase identification and microanalysis in the Mg-Al-Ca alloy system

Koray Ozturk

The quaternary Ni-Al-Mo-Ta thermodynamic database for Ni-base superalloys

Dr. Shi-Huai Zhou

Mar. 24

Thermodynamic assessment of the Al-Y-Ni-Co system for high temperature alloy design

Bill Golumbfskie

Thermodynamic modeling of the Ca-Li-Na system

Shengjun Zhang

Apr. 14

Diffusion in L12Ni3Al ordered phase

Tao Wang

Modeling of low pressure CVD diamond growth

Zhi-Jie Liu

May 05

The comparison of old and new pure iron modeling

Mei Yang

Stability of Perovskites

Dr. Zi-Kui Liu

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2001 and 2002

Date

Title

Presenter

Dec. 3, 2001

Evaluation of the Thermodynamic Properties of the Re-Ta-W system

Dr. Shihuai Zhou

Dec. 16, 2001

Microstructure and Mechanical Properties of Spray-Formed Al-Y-Ni-Co

Bill Golumbfskie

Jan. 6, 2002

The Liberty Ships of WW2

Carl Brubaker

Jan. 28, 2002

Liquation in Al-Cu Alloys: Computational and Experimental Investigations

Chao Jiang

Feb. 4, 2002

Computational Thermodynamics and Experimental Investigation of Mg-Al-Ca-Sr Alloys

Koray Ozturk

Apr. 5, 2002

Computational Thermodynamic Modeling of the Ca-Zn System

Carl Brubaker

Apr. 8, 2002

First-principles calculations of laves phases

Yu Zhong

July 15, 2002

Ternary phase diagrams and solubility for group III nitrides

Zhi-Jie Liu

Aug. 12, 2002

Liquation in Al-Cu system

Chao Jiang

Aug. 26, 2002

New Semester Discussing

Dr. Zi-Kui Liu

Sept. 17, 2002

Computational Thermodynamics and Experimental investigation of Mg Alloys

Yu Zhong

Oct. 7, 2002

Thermodynamic modeling of the binary Barium-Oxygen system

Dr. Shihuai Zhou

Phase identification and microanalysis in the Ma-Al-Ga 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 Al-Hf system

Tao Wang

Dec. 9, 2002

CVD coating inserts in ther commercial cutting tools

Zhi-Jie Liu

Thermodynamic modeling of organic carbonates and beyond

Dr. Zi-Kui Liu

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