Alloyed cementite (Fe-Ni-Cr)3C: structure and hyperfine field from DFT calculations and experimental comparison

Abstract: The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe3C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This study employs density functional theory (DFT) calculations to investigate cementite doped with Ni and Cr which exhibit contrasting effects. The preferred lattice sites of impurity atoms were determined through a comparison of calculated and experimental structural parameters. The formation mechanism of the hyperfine magnetic field (HFF) and its correlation with atomic magnetic moments were systematically investigated. The validity of common approximations in M\"ossbauer spectroscopy analysis was evaluated for the cementite system. HFF distribution functions were modeled using calculated values and compared with experiments.