An empirical short-range, pair-wise potential which simulated the interaction of magnesium atoms was derived. Computer modelling techniques were used to determine the single extrinsic and the two intrinsic basal stacking fault energies; none of which was an adjustable parameter of the potential. The energy of the stacking sequence ABABACAC was found to be 127mJ/m2 in reasonable agreement with the experimental value. The equilibrium stacking fault configurations were found to be close to those predicted by hard sphere models.

An Empirical Interatomic Potential for Defect Calculations in Magnesium. M.Doneghan, P.T.Heald: Physica Status Solidi A, 1975, 30[1], 403–8