Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 29, Issue 2, 2005, Pages 133-139

  Houserová, Jana ^a   Vřešťál, Jan ^b   Šob, Mojmír ^a,b  

^a INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

^b MASARYK UNIVERSITY   (Czech Republic)

Author keywords

Ab initio calculation; Phase diagram; Sigma phase

Indexed keywords

APPROXIMATION THEORY; COBALT; CORROSION RESISTANCE; ELECTRONIC STRUCTURE; GIBBS FREE ENERGY; INTERMETALLICS; IRON; MOLYBDENUM; OPTIMIZATION; PHASE DIAGRAMS; THERMODYNAMICS;

AB INITIO CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION (GGA); SIGMA PHASE; TOTAL ENERGY DIFFERENCES;

BINARY MIXTURES;

EID: 23744505052     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2005.06.002     Document Type: Article

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