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Open Access

Author:: Kim, DongEung
Title:: THERMODYNAMIC MODELING AND PREDICTION OF ELASTIC AND THERMAL EXPANSION PROPERTIES OF NI-BASE SUPERALLOYS: APPLICATION TO NI-AL-PT-CR-HF SYSTEM WITH γ AND γ' PHASES
Graduate Program:: Materials Science and Engineering
Keywords:: thermodynamic modeling
Ni-base superalloys
elastic property
thermal expansion property
File:: Download DongEung_Kim-Dissertation-Final.pdf
Committee Members:: Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Digby D Macdonald, Committee Member
Jorge Osvaldo Sofo, Committee Member

Open Access

Author:: Shin, Dongwon
Title:: Thermodynamic properties of solid solutions from special quasirandom structures and CALPHAD modeling: Application to Al-Cu-Mg-Si and Hf-Si-O
Graduate Program:: Materials Science and Engineering
Keywords:: special quasirandom structures
thermodynamic modeling
first-principles calculations
solid solution phases
File:: Download DongwonShin.pdf
Committee Members:: Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Vincent Henry Crespi, Committee Member

Open Access

Author:: Zhang, Hui
Title:: THERMODYNAMIC PROPERTIES OF MG BASED ALLOYS BY CALPHAD APPROACH COUPLED WITH FIRST-PRINCIPLES: APPLICATION TO MG-AL-CA-CE-SI SYSTEM
Graduate Program:: Materials Science and Engineering
Keywords:: Mg alloys
Intermetallics
First-principles
Calculation of phase diagram
File:: Download Hui_thesis.pdf
Committee Members:: Dr Zi Kui Liu And Dr Long Qing Chen, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Digby D Macdonald, Committee Member

Open Access

Author:: Mantina, Manjeera
Title:: A FIRST-PRINCIPLES METHODOLOGY FOR DIFFUSION COEFFICIENTS IN METALS AND DILUTE ALLOYS
Graduate Program:: Materials Science and Engineering
Keywords:: First-principles
tracer diffusion coefficients
metals
dilute alloys
fcc
bcc
hcp
self-diffusion
impurity diffusion
File:: Download Manjeera-Dissertation.pdf
Committee Members:: Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Chair/Co-Chair
Suzanne E Mohney, Committee Member
Jorge Osvaldo Sofo, Committee Member

Open Access

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

Open Access

Author:: Ganeshan, Swetha
Title:: A first-principles study of elastic and diffusion properties of Magnesium based alloys
Graduate Program:: Materials Science and Engineering
Keywords:: diffusion coefficients
First-principles
elastic properties
Magnesium
File:: Download Ganeshan_Thesis.pdf
Committee Members:: Dr Zi Kui Liu, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Digby D Macdonald, Committee Member
Long Qing Chen, Committee Member

Open Access

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

Open Access

Author:: Zhong, Yu
Title:: Investigation in Mg-Al-Ca-Sr-Zn System by Computational Thermodynamics Approach Coupled with First-Principles Energetics and Experiments
Graduate Program:: Materials Science and Engineering
Keywords:: Computational Thermodynamics
Mg Alloy
Creep Resistance
First-Principles
File:: Download The_Pennsylvania_State_University.pdf
Committee Members:: Vincent Henry Crespi, Committee Member
Jorge Osvaldo Sofo, Committee Member
Long Qing Chen, Committee Member
Zi Kui Liu, Committee Chair/Co-Chair

Open Access

Author:: Zacherl, Chelsey Leanne
Title:: A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc Ni alloys, with application to the creep rate of dilute Ni-X alloys.
Graduate Program:: Materials Science and Engineering
Keywords:: Ni-base superalloys
thermodynamic modeling
self-diffusion
impurity diffusion
non-dilute impurity diffusion
first-principles
File:: Download Zacherl-Dissertation-Final.pdf
Committee Members:: Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Paul Raymond Howell, Committee Member
Jorge Osvaldo Sofo, Committee Member

Open Access

Author:: Wang, Yi
Title:: A FIRST-PRINCIPLES STUDY OF STACKING FAULTS AND LONG PERIODIC STACKING ORDER STRUCTURES IN MG AND MG ALLOYS
Graduate Program:: Materials Science and Engineering
Keywords:: Stacking fault
Long periodic stacking order (LPSO)
Deformation electron density
Atomic array/cluster
File:: Download 2013-BillYiWang-PhD-Dissertation-Mg-SF-LPSOs--V3.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
Suzanne E Mohney, Committee Member
Suveen N Mathaudhu, Special Member

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