Modeling of structures and properties of oxide crystals by minimization ofthe atomization energy

The crystal structures of quartz, corundum, stishovite, and kyanite crystal s have been modeled. The minimization of the atomization energy provided th e determination of the optimum atomic charges. The calculation of the corre ction for the charge-transfer energy and the comparison of the calculated a tomization energies with the corresponding thermochemical data were made wi th the invocation of the electronegativity equalization method (EEM). It is shown that this procedure provides a better agreement of the calculated an d experimentally determined structural, energy, and elastic characteristics than the conventional methods of structure modeling.