Molecular dynamics study of ternary system K + K⁺q + O⁻²q
Results of molecular dynamics (MD) simulation of potassium/oxygen melt, K + K⁺q + O⁻²q , at the temperature of 550 K are presented. MD simulation has been performed for oxygen charge −2q = −1, −2 in the frame of NVT ensemble with only a part of potassium atoms being charged. Evolution of ther...
Збережено в:
| Дата: | 1999 |
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| Автори: | , , |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
1999
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120392 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Molecular dynamics study of ternary system K + K⁺q + O⁻²q / A.L. Shimkevich, I.Yu. Shimkevich, V.V. Kuzin // Condensed Matter Physics. — 1999. — Т. 2, № 2(18). — С. 329-337. — Бібліогр.: 6 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Results of molecular dynamics (MD) simulation of potassium/oxygen melt,
K + K⁺q + O⁻²q , at the temperature of 550 K are presented. MD simulation has been performed for oxygen charge −2q = −1, −2 in the frame
of NVT ensemble with only a part of potassium atoms being charged.
Evolution of thermodynamic characteristics of the system has been examined up to t = 9.7 × 10⁻¹⁰ s . Voronoi-Delauney theory of division of space
into polyhedra has been employed to analyze resulting atomic configurations. Structural and dynamic changes observed, point to the possibility for
oxygen to form clusters in alkali metals. |
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