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

J Alizadeh and M Panjepour and M Ahmadian, MATERIALS RESEARCH EXPRESS, 6, 1165h8 (2019).

DOI: 10.1088/2053-1591/ab523e

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

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