Atomic modeling and prediction of the structure, energy characteristics of point defects, and thermodynamic and elastic properties of the simple and complex beryllium oxides

A set of partially covalent interatomic potentials has been developed with the aim of reproducing the experimentally known crystal structures and predicting the unknown crystal structures and the thermodynamic and elastic properties of bromellite BeO, chrysoberyl BeAl(2)O(4), and its isostructural analogs BeCr(2)O(4) and BeFe(2)O(4). The calculated structural, elastic, and thermodynamic properties of these minerals are in good agreement with the available experimental data. This gives grounds to believe that the prediction of a number of unknown properties of these compounds and the model crystal structure of Fe chrysoberyl are sufficiently reliable. A theoretical analysis of the energy characteristics of the Schottky and Frenkel point defects is carried out for all the substances under investigation.