Publication details

Application of first-principles calculations in phase diagram calculations

Authors

VŘEŠŤÁL Jan HOUSEROVÁ Jana FRIÁK Martin ŠOB Mojmír

Year of publication 2001
Type Article in Proceedings
Conference Thermodynamics of Materials
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords Phase diagram; ab initio; sigma phase
Description Methods for applying first principles calculations results for construction of phase diagrams are discussed. Calculated quantities useful for phase diagram calculations (equilibrium volumes, energy of formation) are compared with experimentally measured ones. New model for complex intermetallic phase (Cr-Fe sigma-phase), presented recently, is compared with existing model of that phase in phase diagram calculation.
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