Study of phase stability in the $\sigma$-FeCr system
Materials Science
2011-03-23 v1
Abstract
Formation energy of the -phase in the Fe-Cr alloy system, , 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, , was either monotonically increasing or decreasing function of , depending on the site on which Fe-occupancy was changed. Based on the calculated - 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 -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.
Cite
@article{arxiv.1103.4260,
title = {Study of phase stability in the $\sigma$-FeCr system},
author = {J. Cieslak and J. Tobola and S. M. Dubiel},
journal= {arXiv preprint arXiv:1103.4260},
year = {2011}
}