First-principles calculation of L1 0 -disorder phase equilibria for Fe–Ni system

Abstract

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye–Grüneisen theory within quasi-harmonic approximation, L1 0-disorder phase equilibria for Fe–Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.