Abstract
A computer simulation technique is used to predict the lattice energies, structures and physical properties of magnesium silicate spinelloids from given interatomic potentials. Two types of potential models are considered, a fully ionic model, which includes electrostatic, short-range and dispersive terms, and a partially ionic model, in which fractional charges are allocated to the component ions and a Morse function is included to describe the effect of covalency in the Si-O bond. The calculated energies of the spinelloid polytypes are analysed in terms of the interaction energies between component structural units. The calculated spinelloid energetics are discussed in the light of recently developed models of polytypism. The predicted values of the interaction energy terms are tested by using them to calculate the energy of a 1/21101](010) stacking fault in the naturally occurring magnesium silicate spinelloid wadsleyite. The calculated stacking-fault energies are in excellent agreement with the value inferred from transmission electron microscopy.
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