A Lifson-Warshel force field of a type previously used to study defect structures in silicon was developed here for diamond. The parameters of this field were determined mostly by least-squares fitting of phonon dispersion curves, but some experimental values also had to be used. The crucial term was the torsional parameter, for which values differing by a factor of two or so were proposed, leading to stacking-fault energies ranging from 992 to 340mJ/m2. The latter value was derived from a better-supported value of the torsional parameter, and agreed well with an experimental value of 279mJ/m2.

The Stacking-Fault Energy in Diamond. S.L.Altmann, K.W.Lodge, A.Lapiccirella: Philosophical Magazine A, 1983, 47[6], 827-34