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

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Authors	HOUSEROVÁ Jana VŘEŠŤÁL Jan ŠOB Mojmír
Year of publication	2005
Type	Article in Periodical
Magazine / Source	CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
MU Faculty or unit	Faculty of Science
Citation
Field	Thermodynamics
Keywords	Ab initio calculation; sigma phase; phase diagram
Description	Calculation of phase diagram of Co-Mo and Fe-Mo systems by means of combination of ab initio electronic structure calculations and CALPHAD approach. Ab initio calculations of total energy differences between the sigma phase and standard element reference (SER) structures for pure constitutents are accomplished by means of full potential linearized augmented plane wave (FLAPW) method in the generalized gradient approximation (GGA).
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