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Journal of Structural Chemistry

2015 year, number 3

COMPUTER SIMULATION OF THE POINT DEFECT FORMATION IN MgSiO3 –BASED CERAMIC MATERIALS

A. N. Chibisov
Computing Center, Far Eastern Branch, Russian Academy of Sciences, Khabarovsk, Russia
Keywords: ab initio calculations, defect formation, structural characteristics

Abstract

The Schottky point defect formation in MgSiO<sub>3</sub>-based ceramics is studied by the density functional theory method. It is shown that the formation of a Mg vacancy at the Mg2 position is more energy-efficient than at the Mg1 position by nearly 1 eV. The silicon vacancy has the highest energy of formation. The most energy-efficient defect is the oxygen vacancy at the O3 position in the enstatite lattice. The results of the effect of atom vacancies on the structural characteristics of MgSiO<sub>3</sub> are shown.

DOI: http://dx.doi.org/10.1134/S0022476615030075