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Open Access

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

Open Access

Author:: Ross, Austin Joseph
Title:: A THERMODYNAMICS BASED GUIDE TO ADDING HF TO A NI-SUPERALLOY TO IMPROVE OXIDATION RESISTANCE
Graduate Program:: Materials Science and Engineering
Keywords:: Oxidation
Superalloys
Bond-coat
HfO2
Hafnium
external scale
TGO
File:: Download Austin-Dissertation-Final-v3.pdf
Committee Members:: Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Long-Qing Chen, Committee Chair/Co-Chair
Hojong Kim, Committee Member
Ismaila Dabo, Committee Member
Vincent Crespi, Outside Member

Open Access

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

Open Access

Author:: Kumar, Kuldeep
Title:: ELECTROCHEMICAL CORROSION BEHAVIOR OF NICKEL ALLOYS IN SULFATE-CONTAINING MOLTEN SALTS AT 700 °C
Graduate Program:: Materials Science and Engineering
Keywords:: Nickel alloys
Hot corrosion
Molten salts
Electrochemical corrosion measurements
Passivity
High temperature corrosion
Nickel-aluminum
Chromium addition in nickel alloys
Sulfate reduction
Potentiodynamic polarizations
LiCl-KCl-Na2SO4
File:: Download PhD_dissertation_Kuldeep_Kumar.pdf
Committee Members:: Hojong Kim, Dissertation Advisor/Co-Advisor
Hojong Kim, Committee Chair/Co-Chair
Kwadwo Osseo-Asare, Committee Member
Zi-Kui Liu, Committee Member
Barbara Shaw, Outside Member
Ismaila Dabo, Committee Member

Open Access

Author:: Weitzner, Stephen E
Title:: Quantum–Continuum Modeling of Electrodeposition
Graduate Program:: Materials Science and Engineering
Keywords:: Electrochemistry
Density functional theory
DFT
Solvation
Quantum-Continuum
Interface
Electrodeposition
Underpotential deposition
Thermodynamics
Statistical Mechanics
Monte Carlo
Implicit solvent
Multiscale
Alloy
Electrode
Catalysis
Electrocatalysis
UPD
Cluster expansion
File:: Download Stephen_Weitzner_Dissertation_Final.pdf
Committee Members:: Ismaila Dabo, Dissertation Advisor/Co-Advisor
Kwadwo Osseo-Asare, Committee Chair/Co-Chair
Ralph Colby, Committee Member
Hojong Kim, Committee Member
Michael Janik, Outside Member

Open Access

Author:: Campbell, Quinn Thomas
Title:: Semiconductor-Solution Interfaces From First Principles
Graduate Program:: Materials Science and Engineering
Keywords:: first principles
semiconductor interfaces
water splitting
high throughput
computational
silicon
File:: Download QuinnCampbell-Dissertation.pdf
Committee Members:: Ismaila Dabo, Dissertation Advisor/Co-Advisor
Ismaila Dabo, Committee Chair/Co-Chair
Susan B Sinnott, Committee Member
Michael John Janik, Committee Member
Adri van Duin, Outside Member

Open Access

Author:: Munro, Jason
Title:: Discovering Minimum Energy Pathways via Distortion Symmetry Groups
Graduate Program:: Materials Science and Engineering
Keywords:: Symmetry
Minimum Energy Pathways
Nudged Elastic Band
Density Functional Theory
Ferroelectric Switching
File:: Download JasonMunroDissertation.pdf
Committee Members:: Ismaila Dabo, Dissertation Advisor/Co-Advisor
Ismaila Dabo, Committee Chair/Co-Chair
Venkatraman Gopalan, Committee Member
Long-Qing Chen, Committee Member
Gerald Knizia, Outside Member

Open Access

Author:: Kim, Hongyeun
Title:: THERMODYNAMIC MODELING AND MECHANICAL PROPERTIES MODELING OF LONG PERIODIC STACKING ORDERED (LPSO) PHASES
Graduate Program:: Materials Science and Engineering
Keywords:: LPSO
Hardness model
Hall-Petch
File:: Download Hongyeun-Thesis-V11.pdf
Committee Members:: Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Ismaila Dabo, Committee Member
Hojong Kim, Committee Member
Adrianus C Van Duin, Outside Member

Open Access

Author:: Keilbart, Nathan Daniel
Title:: Understanding the pseudocapacitive response of transition metal oxide and carbide electrodes
Graduate Program:: Materials Science and Engineering
Keywords:: Pseudocapacitor
DFT
Monte Carlo
First-principles
Energy Storage
File:: Download NathanKeilbart-Dissertation.pdf
Committee Members:: Ismaila Dabo, Dissertation Advisor/Co-Advisor
Clive A Randall, Committee Chair/Co-Chair
Susan B Sinnott, Committee Member
Ramakrishnan Rajagopalan, Committee Member
Kwadwo Asare Osseo-Asare, Outside Member

Open Access

Author:: Lichtenstein, Timothy Thomas
Title:: FUNDAMENTALS AND APPLICATIONS OF LIQUID METALS TOWARDS ELECTROCHEMICAL SEPARATIONS
Graduate Program:: Materials Science and Engineering
Keywords:: Electrorefining
Thermodynamics
barium-alloys
electromotive force
Electrochemical separation
Phase diagram
File:: Download Thesis_TimothyLichtenstein_Final.pdf
Committee Members:: Hojong Kim, Dissertation Advisor/Co-Advisor
Hojong Kim, Committee Chair/Co-Chair
Zi-Kui Liu, Committee Member
Ismaila Dabo, Committee Member
Thomas Mallouk, Outside Member
John C Mauro, Program Head/Chair
James L. Willit, Special Member

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