The molecular dynamics method was used to calculate the binding energies of various configurations of vacancy clusters. The calculations were performed with the aid of long-range oscillating pair potentials which were based upon a model pseudopotential approach. In order to improve the convergence of the lattice sums, a space window was introduced. It was found that, in the range from a di-vacancy to a 27-member vacancy, various atomic configurations formed which could be considered as being nuclei for dislocation loops, voids and new crystal lattices. The addition of Ni led to an increase in the binding energy of mobile vacancy clusters. The increase was associated with a dimensional transition; with the resultant formation of immobile clusters.

Vacancy Clusters in α-Iron. A.I.Melker, D.B.Mizandrontsev: Proceedings of the SPIE, 2000, 4064, 205-11