Dissolution of Impurities in Sodium–Gadolinium Molybdate  NaGd(MoO4)2

Авторы: Dudnikova V.B., Eremin N.N.
Журнал: Crystallography Reports
Том: 69
Номер: 4
Год издания: 2024
Издательство: Maik Nauka/Interperiodica Publishing
Местоположение издательства: Russian Federation
Первая страница: 471
Последняя страница: 477
DOI: 10.1134/S1063774524600121
Аннотация: Impurity defects in sodium–gadolinium molybdate NaGd(MoO4)2 have been investigated by themethod of interatomic potentials. The solution energies of tri-, di-, and monovalent impurities are estimated. The dependences of the solution energy on the impurity ionic radius are plotted. For heterovalent substitutions, the most energetically favorable mechanism of charge compensation is found, both due to intrinsic crystal defects and according to the conjugate isomorphism scheme. The positions of the most likely localization of defects are determined. The influence of the disordering of sodium and gadolinium ions on the positional differences in the energy of defects is estimated. A comparison of the solubility of impurities in NaGd(MoO4)2 and CaMoO4 (a compound isostructural to it) indicates that, although isovalent substitutions are energetically more favorable than heterovalent ones, the mechanism of conjugate isomorphism (providings electrical neutrality) can equalize these processes.
Добавил в систему: Еремин Николай Николаевич

	ИСТИНА	Войти в систему Регистрация
	ИСТИНА ИНХС РАН
	Главная Поиск Статистика О проекте Помощь

ИСТИНА