Effect of chromium on the electronic structure and magnetic properties of cementite

Abstract

Using ab initio methods, the influence of chromium on the electron structure and magnetic properties of cementite Fe₃C has been investigated depending on the chromium concentration and the possibility of the formation of a chromium carbide Cr₃C has been considered. It has been established that it is the general positions of iron in the lattice of cementite that are most energetically preferable for the substitution by chromium. Chromium leads to a strengthening of interatomic interactions and the change in the sign of the enthalpy of formation in the Fe_{3 − x} Cr _x C system at x = 1.9. The magnetic moments at the atoms of chromium and iron are oriented antiferromagnetically and the total magnetization of the alloyed system decreases with increasing chromium concentration.