Ab initio ternary σ-phase diagram: The CrMoRe system

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 34, Issue 4, 2010, Pages 487-494

  Crivello, J C ^a   Palumbo, M ^b,c   Abe, T ^c   Joubert, J M ^a  

^a CNRS Université Paris Est Créteil Val de Marne   (France)

^b RUHR UNIVERSITY BOCHUM   (Germany)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

Ab initio; DFT calculations; Phase diagram; Refractory elements; Sigma phase

Indexed keywords

AB INITIO; CONFIGURATIONAL ENTROPY; COORDINATION NUMBER; DFT CALCULATION; ELECTRONIC DENSITY; FINITE TEMPERATURES; FORMATION ENTHALPY; GIBBS ENERGY; LOW COORDINATION; MISCIBILITY GAP; ORDERED CONFIGURATION; REFRACTORY ELEMENTS; SIGMA PHASE; SINGLE-PHASE REGIONS; SITE PREFERENCES;

PHASE DIAGRAMS; QUANTUM CHEMISTRY; REFRACTORY MATERIALS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 78249256644     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2010.09.002     Document Type: Article

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