High-precision molecular dynamics simulation of UO2-PuO 2: Pair potentials comparison in UO2
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
High-precision molecular dynamics simulation of UO2-PuO 2: Pair potentials comparison in UO2
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| Автор |
Potashnikov, S. I.
Boyarchenkov, A. S. Nekrasov, K. A. Kupryazhkin, A. Y. |
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| Тематика |
EXPERIMENTAL DATA
GRAPHICS PROCESSOR HIGH-PRECISION MOLECULAR DYNAMICS SIMULATIONS PAIR INTERACTIONS PAIR POTENTIAL SOLID-PHASE PROPERTIES TEMPERATURE DEPENDENCE TEMPERATURE RANGE DYNAMICS MOLECULAR MECHANICS SURFACE PLASMON RESONANCE THERMAL EXPANSION URANIUM URANIUM DIOXIDE MOLECULAR DYNAMICS |
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| Описание |
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this first article ten most recent and widely used interatomic sets of pair potentials (SPP) are assessed by reproduction of solid phase properties of uranium dioxide (UO2) - temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1 K accuracy in a wide temperature range from 300 K up to melting points. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100 K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500 K. © 2011 Elsevier B.V. All rights reserved.
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| Дата |
2024-04-24T12:38:20Z
2024-04-24T12:38:20Z 2011 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Potashnikov, S. I., Boyarchenkov, A. S., Nekrasov, K. A., & Kupryazhkin, A. Y. (2011). High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2. Journal of Nuclear Materials, 419(1–3), 217–225. doi:10.1016/j.jnucmat.2011.08.033
0022-3115 Final All Open Access, Green https://arxiv.org/pdf/1102.1529 http://elar.urfu.ru/handle/10995/132559 10.1016/j.jnucmat.2011.08.033 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
Elsevier BV
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| Источник |
Journal of Nuclear Materials
Journal of Nuclear Materials |
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