Ab initio-based mean-field theory of the site occupation in the Fe-Crσ-phase

Evgeniya Kabliman, Peter Blaha, Karlheinz Schwarz, Andrei V. Ruban, Börje Johansson
2011 Physical Review B  
An efficient first-principles-based mean-field theory is applied to study the site occupations in the Fe-Cr σ phase. It is based on the expansion of the total energy of a random alloy close to the equiatomic composition in the paramagnetic state in terms of the effective on-site interactions and takes into account longitudinal spin fluctuations at high temperatures. The calculated site occupation is in very good agreement with the existing experimental data.
doi:10.1103/physrevb.83.092201 fatcat:rkyqjtha4zbirekknaysrgojim