Split interstitials in computer models of single-crystal and amorphous copper

Abstract

The effect of interstitial atoms in a dumbbell configuration on elastic moduli of single crystal copper has been investigated using molecular dynamics simulation. It has been shown that shear components of the dipole tensor and λ-tensor increase when the concentration of split interstitials exceeds 0.6–0.7%. This is associated with their interaction responsible for a significant change in the distribution of orientations of split interstitials and, hence, for a change in the type of the induced local symmetry breakings of the face-centered cubic structure. It has been found that, in the model of amorphous copper, there are “defects” (elastic dipoles) with properties similar to those of split interstitials in the single crystal. The deviatoric component of their λ-tensor is more than an order of magnitude greater than the dilatation component and is responsible for the decreased value of the shear modulus and thermal effects in noncrystalline metallic materials.