Linking the electronic structure of solids to their thermodynamic and kinetic properties

Mathematics and Computers in Simulation

Volumn 80, Issue 7, 2010, Pages 1393-1410

  Van der Ven, A ^a   Thomas, J C ^a   Xu, Qingchuan ^a   Bhattacharya, J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Diffusion; First principles; Phase stability; Statistical mechanics; Thermodynamics

Indexed keywords

CRYSTALLINE SOLIDS; DEGREES OF FREEDOM; DIFFUSION COEFFICIENTS; EFFECTIVE HAMILTONIAN; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; KINETIC PROPERTIES; KINETIC TRANSPORT; MULTICOMPONENTS; PARAMETERIZED;

CRYSTALLINE MATERIALS; DIFFUSION; ELECTRIC EXCITATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITED STATES; FORECASTING; HAMILTONIANS; STATISTICAL MECHANICS; THERMODYNAMICS;

PHASE STABILITY;

EID: 77950858635     PISSN: 03784754     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matcom.2009.08.008     Document Type: Article

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