Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data

The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe–Cr–Co and Fe–Cr–Ni, using the Korringa–Kohn–Rostoker method (KKR) for electronic band structure calculations. Total energy values, E(T), calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the E(T)-values versus sublattice occupancies. For more details, please see the article “Site occupancies in sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculations versus experiment” (J. Cieslak, J. Tobola, S.M. Dubiel, 2016) [1].