Formation energy in \sigma-phase Fe-V alloys

TL;DR

This study calculates the formation energy of the -phase in Fe-V alloys across various compositions using electronic structure methods, revealing dependence on Fe concentration and site occupancy, and aligns with experimental data.

Contribution

It provides detailed formation energy calculations and site occupancy analysis for -phase Fe-V alloys using KKR methods, enhancing understanding of their thermodynamic properties.

Findings

Formation energy varies strongly with Fe concentration.

Site occupancy influences formation energy and magnetic properties.

Results agree with neutron diffraction measurements.

Abstract

Formation energy of the \sigma-phase in the Fe-V alloy system, \Delta E, was computed in the full compositional range of its occurrence (34 < x < 60) using the electronic band structure calculations by means of the KKR method. \Delta E-values were found to strongly depend on the Fe concentration, also its variation with different site occupancies was characteristic of a given lattice site. Calculated magnetic and configuration entropy contributions were used to determine sublattice occupancies for various compositions and temperatures. The results agree well with those obtained from neutron diffraction measurements.