First-principles calculations for alloyed cementite (Fe–Ni)3C

Abstract

First-principles calculations for the electron structure of cementite doped with Ni are performed. The obtained data for magnetization, local magnetic moments, and parameters of hyperfine interaction at Fe nuclei are compared with those for pure cementite and used to interpret experimental magnetic and Mössbauer data for the alloyed cementite obtained through mechanical alloying with Ni.