Computer simulation studies have been made to investigate the static properties of mono-, di- and tri-vacancy clusters and of self-interstitials in hcp magnesium in different configurations. Three interatomic potentials have been chosen for which the results have been compared. A crystallite containing about 1500 atoms and a model with the interatomic interaction extending upto the fourth neighbour distance have been used. Relaxation field, defect relaxation and formation energies, strength dipole tensors and relative changes in volume in the above defects have been computed and our final results compared with those of earlier workers. The formation energies of the defects are highly sensitive to the choice of the potential whose detailed structure guides the nature of relaxation and the dipole tensors. Calculations have been done for octahedral, tetrahedral and dumb-bell interstitials of which the last is found to be the most stable.
Volume 96, 2022
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