Abstract
Computational techniques to simulate crystal structures of minerals under external forces are described. The method is based on minimizing the calculated energy of the entire system with respect to the structural variables. Illustrations of the technique are given by its application to the calculations of the structural and elastic properties of α-, β- and γ-Mg2SiO4. The potential energy of our model includes Coulomb and repulsive interactions between nonbonded atoms, as well as bond-distance-stretching energy terms for Si-O distances and bond-angle-bending energies for O-Si-O angles.
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