| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1600576 | Intermetallics | 2012 | 5 Pages |
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, NFe, was either monotonically increasing or decreasing function of NFe, depending on the site on which Fe-occupancy was changed. Based on the calculated ΔE values, the average formation energy, 〈ΔE〉〈ΔE〉, 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.
► Formation energy was computed versus the occupancy changes on each lattice site. ► Its dependence on a number of Fe-atoms per unit cell was determined. ► 5 dimensional minimum of the formation energy was found. ► Configuration and magnetic entropies were calculated. ► Gibs free energy and the stability of the alpha and sigma phases were discussed.
