Stress-enhanced transformations from hypothetical B2 to stable L1₀ and amorphous to fcc phases in Fe₅₀Ni₅₀ binary alloy by molecular dynamic simulations

Molecular dynamics (MD) simulations were performed for an Fe₅₀Ni₅₀ (at.%) alloy with NTp ensemble to keep the number of atoms (N), temperature (T= 673 K), and pressure (p~101.325 kPa) constant under a GrujicicZhou-type MD potential from an Embedded Atom Method scheme with a cut-off distance of 1 nm. An Fe₅₀Ni₅₀ alloy was initially created as a hypothetical chemically-ordered B2 structure with a 12 × 12 × 12 supercell comprising 3456 atoms. Subsequently, it was annealed at 673 K, without the application of stress, and then under a uniaxial tension of ~290 MPa, and shear stresses of ~570 and ~2940 MPa. The results revealed that stress contributed to a change in the transformation scheme to the L1₀ phase from partially to fully of the system with a reduction of time. On the other hand, an as-quenched amorphous phase under a shear stress of ~680 MPa, transformed to a disordered fcc-derivative phase. Therefore it is clear that stresses in MD simulations play a crucial role in enhancing the atomic motion during a transformation.