Open AccessImproved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC
Author(s) -
Andrew Ian Duff,
Theresa Davey,
Dominique Korbmacher,
Albert Glensk,
Blazej Grabowski,
Jörg Neugebauer,
Michael W. Finnis
Publication year - 2015
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.91.214311
Subject(s) - anharmonicity , thermodynamic integration , materials science , thermodynamics , heat capacity , ab initio , density functional theory , calphad , melting point , molecular dynamics , physics , condensed matter physics , phase diagram , phase (matter) , quantum mechanics , composite material
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