Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Abstract: A two-layer Zr0.8Sc0.2O1.9/Ce0.9Gd0.1O1.95 heterostructure has been modeled by the molecular dynamics method in a box containing about 27 thousand atoms. It is shown that this system retains on the whole the crystallographic characteristics of layers doped with zirconia and ceria, having a fluorite structure. Crystal structure distortions are observed in a narrow boundary layer with a thickness of few angstrom. An analysis of pair correlation functions indicates that the oxygen sublattice in the heterostructure is disordered. The calculated values of the layer-by-layer diffusion coefficient of oxygen and the diffusion activation energy are compared with the data of both direct physical and computer experiments.
Язык оригинала | английский |
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Страницы (с-по) | 407-412 |
Число страниц | 6 |
Журнал | Crystallography Reports |
Том | 64 |
Номер выпуска | 3 |
DOI | |
Состояние | Опубликовано - 1 мая 2019 |
ID: 69895905