Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System

Abstract

Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other interactions, Morse potentials are proposed, the parameters of which were found from various experimental characteristics: in particular, the energy of dissolution and migration of an impurity in an f.c.c. iron crystal, the radius of atoms, their electronegativity, mutual binding energy, etc. The found potentials are intended for modeling the atomic structures and processes occurring at the atomic level in Hadfield steel using relatively large computational cells by the molecular dynamics method.

Data-driven discovery of ultraincompressible crystals from a universal correlation between bulk modulus and volumetric cohesive energy

“…From these derivations, it can be concluded that the correlation between bulk modulus and volumetric cohesive energy is applicable to any condensed matter on the condition that the potential energy landscape of chemical bonds can be approximated by the Morse potential. Fortunately, it has been demonstrated that the Morse potential can well describe the interatomic interaction for various condensed matter in both the equilibrium and dissociation states [28][29][30]. Therefore, a strong universality of the correlation between bulk modulus and volumetric cohesive energy can be expected.…”