Computational study of the stable atomic trapping sites in Ar lattice
Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types are found in full accord with crystallographic intuition: interstitial within...
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| Видавець: | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
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| Дата: | 2019 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2019
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| Назва видання: | Физика низких температур |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/175956 |
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| Цитувати: | Computational study of the stable atomic trapping sites in Ar lattice / G.K. Ozerov, D.S. Bezrukov, A.A. Buchachenko // Физика низких температур. — 2019. — Т. 45, № 3. — С. 347-355. — Бібліогр.: 44 назв. — англ. |
Репозиторії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Stable atomic trapping sites in the Lennard-Jones face-centered cubic Ar crystals are investigated by means
of the global optimization strategy and convex hull concept for thermodynamic stability. Five generic site types
are found in full accord with crystallographic intuition: interstitial within tetrahedral and octahedral hollows
and substitutions, single, tetra- and hexavacancy. Their identities are established by radial distribution function
analysis. Stability regions of these sites are mapped into the space of Lennard-Jones parameters of the guest–host
interatomic interaction. Predictions made for the number and types of the stable sites for selected atoms (H, Mn,
Na, Yb, Eu, Ba) are found to be in line with the results of more sophisticated models and matrix isolation spectroscopy experiments. |
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