Stacking faults in magnesium

The energetics of various low-energy intrinsic, extrinsic, and twinlike stacking fault configurations in hexagonal-close-packed magnesium are determined from first-principles calculations. To zeroth-order, the ordering of the energies can be understood in terms of the number of fcc-like planes in the sequence of close-packed planes. However, such a simple model fails to quantitatively reproduce the calculated energies of the faults. We propose a model based on a local bond orientation scheme which reproduces the calculated results and is able to accurately predict the energies of arbitrary stacking sequences. This model has only two independent parameters, the energy of the intrinsic ${I}_{1}$ stacking fault and the energy difference between hcp and fcc Mg. Both energy and entropy considerations suggest that isolated ${I}_{1}$ stacking faults should predominate.