Estimation of the possibility of internal solid-phase reactions to occur in some oxide systems

Knot'ko, A.V.; Meledin, A.A.; Garshev, A.V.; Putlyaev, V.I.

Авторы: Knot'ko A.V., Meledin A.A., Garshev A.V., Putlyaev V.I.
Журнал: Russian Journal of Inorganic Chemistry
Том: 55
Номер: 7
Год издания: 2010
Издательство: Maik Nauka/Interperiodica Publishing
Местоположение издательства: Russian Federation
Первая страница: 1014
Последняя страница: 1019
DOI: 10.1134/S0036023610070053
Аннотация: We calculated the energy of defect formation and the mobility of defects in cubic ZrO(2)-based solid solutions and in nickel and cadmium oxides in a view of developing methods for controlling internal solidphase reacitons in an inert matrix, these reactions being of considerable importance for manufacturing matrix/inclusion composites. The calculations were carried out for an ionic model of chemical bond using GULP software. The frequency factors in the Arrhenius temperature funcitons of diffusion coefficients were estimated for various cationic and anionic defects using circular vibration frequencies of hopping atoms. A frequency factor was estimated as the mean vibration frequency obtained from lattice dynamic calculations also using GULP software followed by the Fourier-transform analysis of the projection of the trajectory of an atom on the direction of transition into an activated state. The results were used to estimate the excess anion concentrations necessary for reaching equal cationic and anionic mobilities at various temperatures; from these estimations, it was inferred that, of the systems under consideration, an internal solid-phase reaction is expected to occur only for NiO.
Добавил в систему: Гаршев Алексей Викторович

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Estimation of the possibility of internal solid-phase reactions to occur in some oxide systemsстатья