Energy of formation of intrinsic defects and their clusters in the powellite CaMoO4

Авторы: Dudnikova V.D., Antonov D.I., Zharikov E.V., Eremin N.N.
Журнал: Physics of the Solid State
Том: 64
Номер: 10
Год издания: 2022
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 1473
Последняя страница: 1479
DOI: 10.21883/PSS.2022.10.54231.354
Аннотация: Atomistic simulation of powellite crystals has been carried out. A system of parameters of interatomic potentialsis proposed for the calculation of point defects in powellite. The formation energies of intrinsic defects and theirclusters, which are spatially related combinations of defects, are estimated.The most favorable localization of interstitial calcium and oxygen ions was determined. The formation energies ofthe Frenkel and Schottky defects are calculated. It was shown that the most energetically preferred in stoichiometricpowellite are the oxygen Frenkel defects. Defects arising from deviations from stoichiometry are considered.It is established that the clustering of defects allows to reduce the energy of their formation by 15−20%.
Добавил в систему: Дудникова Валентина Борисовна

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