Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys: Ab initio modeling

Abstract

We review recent developments in the field of ab initio electronic structure theory and its application for studies of phase stability of alloy systems. Basic ideas behind state-ofthe- art techniques for first-principles theoretical simulations of the phase stabilities and properties of intermetallic compounds and alloys based on the density functional theory are outlined. We concentrate on methods that allow for an efficient treatment of disorder effects, and illustrate their predictive power for the case of Fe-Cr system. We show that in the ferromagnetic alloys there are peculiarities of the mixing enthalpy in the low-Cr region in the bcc phase. Thus the stability of the Cr containing steels stems from the negative mixing enthalpy at low concentrations of chromium. We explain the effect by the strong concentration dependence of the interatomic interactions in Fe-Cr system. © 2008 Springer Science + Business Media B.V.