Threshold energies of atomic displacements in α-Fe under deformation: Molecular dynamics simulation

Abstract

The influence of deformations on the average threshold displacement energy in α-Fe is studied by molecular dynamics simulation. Hydrostatic and several uniaxial compressive and tensile deformations are considered. It is demonstrated that the value of the threshold displacement energy is well described by the linear function of the relative change of volume caused by the deformation. The coefficient of linear approximation comes to −1.21 eV for volume change in percent. For deformations at constant volume, changes in the displacement energy are insignificant.