First-principles calculations and CALPHAD modeling of thermodynamics

Journal of Phase Equilibria and Diffusion

Volumn 30, Issue 5, 2009, Pages 517-534

  Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Ab initio methods; CALPHAD; CALPHAD approach; Computational studies; First principles; Thermodynamics

Indexed keywords

AB INITIO METHODS; CALPHAD; CALPHAD APPROACH; COMPUTATIONAL STUDIES; FIRST PRINCIPLES;

DEFECT STRUCTURES; DENSITY FUNCTIONAL THEORY; ENTHALPY; LIQUIDS; LITHIUM BATTERIES; MATERIALS SCIENCE; PHASE DIAGRAMS; PHASE STABILITY; QUANTUM THEORY; SOLID STATE PHYSICS; TERNARY SYSTEMS;

THERMODYNAMICS;

EID: 70350211848     PISSN: 15477037     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11669-009-9570-6     Document Type: Article

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