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Author:

Saengdeejing, Arkapol

Title:

A Computational Study of Superconducting Materials: A Case Study in Carbon-Doped MgB₂

Graduate Program:

Materials Science and Engineering

Keywords:

thermodynamic modeling
density functional theory
superconductor
CALPHAD
MgB₂

File:

Download Saengdeejing-Dissertation.pdf

Committee Members:

Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Joan Marie Redwing, Committee Member
Vincent Henry Crespi, Committee Member
Qi Li, Committee Member

Author:

Lee, Sung Hoon

Title:

A STUDY OF IONIC MATERIALS FOR THE ENERGY APPLICATIONS THROUGH FIRST-PRINCIPLES CALCULATIONS AND CALPHAD MODELING

Graduate Program:

Materials Science and Engineering

Keywords:

Ionic materials
energy
CALPHAD
first-principles

File:

Download Sunghoon.pdf

Committee Members:

Dr Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Clive A Randall, Committee Member
Jorge Osvaldo Sofo, Committee Member

Author:

Wang, Tao

Title:

AN INTEGRATED APPROACH FOR MICROSTRUCTURE SIMULATION: APPLICATION TO NI-AL-MO ALLOYS

Graduate Program:

Materials Science and Engineering

Keywords:

Microstructure evolution
Ni-base superalloy
First-principle
CALPHAD
Phase-field

File:

Download PhD_Thesis_TaoWang.pdf

Committee Members:

Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Chair/Co-Chair
Padma Raghavan, Committee Member
Jorge Osvaldo Sofo, Committee Member

Author:

Liu, Xuan

Title:

Design of Ni-base superalloys and MCrAlY coatings from first-principles and computational thermodynamics

Graduate Program:

Materials Science and Engineering

Keywords:

Superalloy
MCrAlY
CALPHAD
Nb-Re
First-Principles

File:

Download 2015-4-8-X-Liu-Thesis-V31.pdf

Committee Members:

Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Vincent Henry Crespi, Committee Member
William George Noid, Committee Member
Brian Gleeson, Special Member

Author:

Zhou, Bicheng

Title:

A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys

Graduate Program:

Materials Science and Engineering

Keywords:

Mg alloys
thermodynamics
diffusion
thermodynamic modeling
CALPHAD
first-principles calculations
DFT
kinetics

File:

Download Bi-Cheng_Zhou-Dissertation.pdf

Committee Members:

Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Jorge Osvaldo Sofo, Committee Member
Tarasankar Debroy, Committee Member

Author:

Otis, Richard Albert

Title:

Software architecture for CALPHAD modeling of phase stability and transformations in alloy additive manufacturing processes

Graduate Program:

Materials Science and Engineering

Keywords:

CALPHAD
software
Python
thermodynamics
alloys
additive manufacturing
uncertainty quantification

File:

Download main.pdf

Committee Members:

Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Allison Michelle Beese, Committee Member
Ismaila Dabo, Committee Member
Qiang Du, Outside Member
Bryan McEnerney, Special Member

Author:

Saal, James Edward

Title:

Thermodynamic Modeling of Phase Transformations and Defects: from Cobalt to Doped Cobaltate Perovskites

Graduate Program:

Materials Science and Engineering

Keywords:

ceramics
thermodynamic modeling
defect chemistry
perovskites
CALPHAD
density functional theory

File:

Download Saal-Dissertation.pdf

Committee Members:

Zi-Kui Liu, Committee Chair/Co-Chair
Long-Qing Chen, Committee Member
Clive Randall, Committee Member
Jorge Sofo, Committee Member
Michael Carolan, Committee Member

Author:

Marker, Cassie Lou

Title:

Development of a knowledge base of Ti-alloys from first-principles and thermodynamic modeling

Graduate Program:

Materials Science and Engineering

Keywords:

Titanium
CALPHAD
DFT
Biomaterials
first-principles
thermodynamics
mechanical properties

File:

Download Cassie_Marker-Dissertation_final.pdf

Committee Members:

Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Allison Michelle Beese, Committee Member
Susan B Sinnott, Committee Member
Kristen Ann Fichthorn, Outside Member
Michael Manley, Special Member

Author:

Guan, Pinwen

Title:

Study of phase equilibria and defect chemistry of the Cu-Zn-Sn-S system from first-principles and computational thermodynamics towards photovoltaic applications

Graduate Program:

Materials Science and Engineering

Keywords:

Thermodynamics
DFT
CALPHAD
Solar materials
Defect
Semiconductors

File:

Download Pinwen-Thesis-final.pdf

Committee Members:

Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Roman Engel-Herbert, Committee Member
Ismaila Dabo, Committee Member
John B. Asbury, Outside Member
Vincent Crespi, Committee Member