Atomistic studies of Li+ migration in Y₂O₃ and the structure of related oxides
Atomistic computer simulation techniques based on energy minimization have been employed to predict the equilibrium lattice parameters and volumes of a series of rare-earth sesquioxides and their polymorphs. The results have been found in agreement with experimental data and ab initio studies given...
Збережено в:
| Дата: | 2009 |
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| Автори: | , , , , , , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2009
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| Назва видання: | Физика и техника высоких давлений |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/69237 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Atomistic studies of Li⁺ migration in Y₂O₃ and the structure of related oxides / A.I. Chroneos, G. Busker, I.L. Goulatis, R.V. Vovk, A.A. Zavgorodniy, M.A. Obolenskii, A.G. Petrenko, Pinto Simoes V.M., A.V. Samoilov // Физика и техника высоких давлений. — 2009. — Т. 19, № 4. — С. 18-25. — Бібліогр.: 34 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Atomistic computer simulation techniques based on energy minimization have been employed to predict the equilibrium lattice parameters and volumes of a series of rare-earth sesquioxides and their polymorphs. The results have been found in agreement with experimental data and ab initio studies given in the literature. To demonstrate the applicability of the computational methodology the migration of lithium ions (Li⁺) in yttria (Y₂O₃) has been considered. |
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