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题名:
Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride
作者: Luo, H; Xiao, SF; Wang, SJ; Huai, P; Deng, HQ; Hu, WY
刊名: COMPUTATIONAL MATERIALS SCIENCE
出版日期: 2016
卷号: 111, 期号:-, 页码:203—208
关键词: THERMODYNAMIC PROPERTIES ; NUCLEAR APPLICATIONS ; LATTICE-DYNAMICS ; ALKALI-HALIDES ; LIF ; TEMPERATURES ; PARTICLE ; SALTS ; PHASE
DOI: 10.1016/j.commatsci.2015.09.052
通讯作者: Xiao, SF (reprint author), Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.
文章类型: 期刊文献
英文摘要: LiF is an important component in the mixtures of the coolant, fuel, and carrier for molten salt reactor. The studies of diffusion properties and viscous flowability of liquid LiF provide significant guidance to the development of modern molten salt reactor. In this work, the structural characteristics, diffusion properties and viscous flowability of liquid LiF are investigated by means of molecular dynamics simulations with the Born-Mayer potential. The distribution of coordination numbers of Li+ ions for liquid LiF is statistically calculated, and it is found that the Li+ ions of 3 and 4 coordination numbers are in the majority. The micro-structural analysis indicates that the Li+ ions and their nearest-neighbor coordination F- ions mainly form planar and tetrahedral configuration. The diffusion behaviors of Li+ and F- ions are simulated as the temperature ranged from 900 K to 1400 K. The results show that the diffusion coefficients increase with the increase of the temperature for both Li+ and F- ions, and the diffusion coefficients of Li+ ions are a little higher than F ions'. In addition, the effects of pressure on the diffusion coefficients are discussed. The viscosity of liquid LiF is obtained at a temperature range of 1000-1400 K. The results confirm that the higher temperature, the lower viscosity, which is consistent with the experiential rule. (C) 2015 Elsevier B.V. All rights reserved.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000364164400028
ISSN号: 0927-0256
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25774
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Luo, H,Xiao, SF,Wang, SJ,et al. Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride[J]. COMPUTATIONAL MATERIALS SCIENCE,2016-01-01,111(-):203—208.
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