Application of first-principles calculations in phase diagram calculations
|Year of publication
|Article in Proceedings
|Thermodynamics of Materials
|MU Faculty or unit
|Physical chemistry and theoretical chemistry
|Phase diagram; ab initio; sigma phase
|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.