Atomistic structural transformation of iron single crystal under bi-axial stretching using classical molecular dynamics simulation

Abstract

The exploration of mechanical properties and formation of various crystal structures under the mechanically stressed condition has numerous uses for the design of engineering components for electronic instruments, automotive, aerospace, etc. In order to diagnose the stress–strain behaviour and growth coalescence of crystalline structures in single-crystal iron during bi-axial tensile deformation, classical molecular dynamics (MD) simulation has been employed. Two-stage atomistic structural transformations in single-crystal iron are observed. First-stage transformation corresponds to body-centred cubic (bcc) to face-centred cubic (fcc) crystal, whereas the second-phase transformation corresponds to fcc to bcc. To gain further insights, multiple MD simulations have been performed by varying the strain rate of the tensile deformation. Common neighbour analysis, dislocation analysis and stress–strain analysis have been used to precisely characterize the simulation trajectories during simulations. Outcomes of our work will provide additional insights for improved design of engineering components.