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Molecular Dynamics Simulation of Structural and Transport Properties of Solid Solutions of Double Perovskites Based on PrBaCo2O5.5. 5статья
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 января 2022 г.
- Авторы: Galin, M Z., Ivanov-Schitz, A K., Mazo
- Журнал: Crystallography Reports
- Том: 65
- Номер: 2
- Год издания: 2020
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 289
- Последняя страница: 296
- DOI: 10.1134/s106377452002008x
- Аннотация: The oxygen diffusion has been simulated by the molecular dynamics method in the solid solutionsof PrBaCo2O5.5-based double perovskites: PrBa0.5Sr0.5Co2O5.5 with random substitution of half of Ba atomsby Sr atoms, PrBa0.5Sr0.5CoFeO5.5 with random substitution Ba → Sr and Co → Fe, PrBa0.5Sr0.5CoCuO5.5with random substitution Ba → Sr and Co → Cu, and PrBa0.5Sr0.5CuFeO5.5 with random substitutionBa → Sr and random substitution of Co atoms by Fe and Cu atoms. It is shown that, varying the oxygen nonstoichiometry and/or chemical composition of solid solutions based on PrBa0.5Sr0.5Co2O5.5, one can significantly change the coefficient of thermal expansion of the materials. It is established for the first time that themaximum difference between the mobilities of oxygen atoms of different types observed inPrBa0.5Sr0.5Co2O5.5 significantly decreases at partial substitutions of cobalt by iron and copper. In thePrBa0.5Sr0.5CuFeO5.5 solid solution, the oxygen atom mobility in the (Cu,Fe)–O layers becomes somewhathigher than that in the Pr–O layers.
- Добавил в систему: Мазо Галина Николаевна