Using the non-vibrational mathematical model to investigate the mechanical behavior of FeAl single crystal derived from molecular dynamics simulation

The present study employs the molecular dynamics simulation to explore the underlying cause for the negative slope generated in the stress-strain curve of the FeAl single crystal. To achieve this, the FeAl single crystal structure is loaded in the [100] crystallographic direction, as a homogeneous deformation (under periodic boundary conditions and until the fracture), using Mendelev EAM potential. This curve is divided into three regions based on its shape: I) an elastic zone with a BCC structure (d?/d?>00