Study of phase stability in the σ-FeCr system

2011/03/22 by Cieslak, J., Tobola, J., Dubiel, S. M.
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1103.4260

Abstract

Formation energy of the σ-phase in the Fe-Cr alloy system, ΔE, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, N_Fe, was either monotonically increasing or decreasing function of N_Fe, depending on the site on which Fe-occupancy was changed. Based on the calculated ΔE - values, the average formation energy, , was determined as a weighted over probabilities of different atomic configurations. The latter has a minimum in the concentration range where the σ-phase exists. The minimum in that range of composition was also found for the free energy calculated for 2000 K and taking only the configurational entropy into account.

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