Molecular dynamics simulation of the interaction between two substitutional impurity atoms in an hcp crystal

Abstract

The interaction of two identical substitutional impurity atoms in an hcp crystal has been investigated by the method of computer simulation. The impurity atoms had different radii and different energies of binding with host atoms of the crystal. It is found that each individual impurity atom can contract or dilate the crystal lattice depending on the choice of the parameters. When the distance between two lattice-contracting impurity atoms is small, they attract each other. At large distances the interaction between any impurity atoms is in agreement with the elasticity theory.