Atomistic structural transformation of Fe-Cr-Ni single crystal alloy under uniaxial deformation using molecular dynamics simulation

Abstract

The evaluation of mechanical properties, microstructure, and phase transformation of Fe-Cr-Ni alloy under different strain rates, at temperature 300 K has been done in this investigation, using molecular dynamics simulation. These properties are of utmost importance, for the design and development of different grades of metals and alloys. In this study, a nano-size face center cubic (FCC) single crystal of Fe-Cr-Ni alloy has been selected to examine stress–strain response under various strain rates at room temperature through molecular dynamic simulation. In this simulation study, It was found that, the evolution of an alternate multilayer stack of a rectangular block of face center cubic (FCC) atoms, hexagonal close pack (HCP) rectangular block atoms and strain induced martensitic phase transformation occurred during uniaxial loading at a strain rate of 1011 s−1 at ambient temperature. It was also observed that the intersection of stacking faults is a source of dislocation. This study based on MD simulation provides an in-depth concept of the mechanical properties during mechanical and thermal processing. It also helps improve the mechanical properties of various grades of steel and other engineering materials.