Atomistic Study of Mechanical Properties of Fe–Cr–Ni Alloy Under Various Temperatures and Strain Rates Using Molecular Dynamics Simulation

Molecular dynamics (MD) simulation was used to investigate the effect of different temperatures and strain rates on mechanical properties of Fe–Cr–Ni alloys. This methodology is very cost-effective and provides detailed insight through atomic information about uniaxial tensile behavior of Fe–Cr–Ni single-crystal alloy. Phase transformation under various strain rates and temperature conditions can be studied using MD simulation. In this paper, we have worked on the uniaxial tensile deformation of Fe–Cr–Ni alloy at various temperatures and strain rates by using large-scale molecular dynamics simulation (LAMMPS) methodology. Mechanical properties like yield strength, tensile strength, and Young’s modulus have been investigated at various temperatures and strain rates. Atomistic structural changes, formation of stacking faults due to straining effects, and temperatures on Fe–Cr–Ni alloy have been investigated. Adaptive common neighbor analysis (ACNA) was utilized in this simulation to characterize the atomistic arrangement and phase transformation of the Fe–Cr–Ni alloy using energy changes during uniaxial tensile deformation. Therefore, this investigation’s significant results provide comprehensive knowledge of changes in the mechanical properties of steel and other alloys at different strain rates and temperatures for various industrial applications.