Interaction of two substitutional impurity atoms in an hcp crystal

Abstract

Molecular dynamics computer simulation with a Lennard–Jones potential is used to investigate the interaction of two identical substitutional impurity atoms in an hcp crystal lattice. Different atomic radii of the impurities atoms, interaction energy of the atoms and the lattice atoms, and initial distances between the impurity atoms at zero temperature and pressure. It is found that in a number of cases for small distances between the impurity atoms not exceeding five interatomic distances these atoms attract one another contrary to the well-known laws of the continuum theory of elasticity. Good agreement between the computational results and the theory of elasticity obtains for short distances between impurity atoms.