Využití výsledků výpočtů elektronové struktury z prvních principů pro výpočet fázových diagramů

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Title in English	Application of Ab Initio Electronic Structure Calculation Results for Calculation of Phase Diagrams
Authors	VŘEŠŤÁL Jan KROUPA Aleš ŠOB Mojmír
Year of publication	2005
Type	Article in Proceedings
Conference	V.Pracovní setkání fyzikálních chermiků a elektrochemiků. Sborník příspěv
MU Faculty or unit	Faculty of Science
Citation
Field	Thermodynamics
Keywords	First principles; Phase diagram; Sigma-phase
Description	New results of application of electronic structure calculations from first principles to the phase diagram calculations in the systems of transition metals with intermetallic phases and to their energy of formation were generalized.
Related projects:	Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds Physical and chemical properties of advanced materials and structures