The lattice relaxations about vacancies and small vacancy aggregates was modelled by using a damped molecular dynamics procedure and a Stillinger-Weber type of potential. The relaxation around a single vacancy was found to be relatively small, and this was used as a quantitative measure of the extent of relaxation which characterized various vacancy aggregates. It was noted that relaxation was important in determining the preferential orientation of vacancy aggregates; with aggregation that involved vacancies on near-neighbor lattice sites being less favored. The formation energies which were estimated for vacancy aggregation were equal to at least 30eV.

Lattice Relaxation at Vacancy Aggregates in Diamond. L.H.Li, J.E.Lowther: Physical Review B, 1996, 53[17], 11277-80