Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride
Luo, H; Xiao, SF; Wang, SJ; Huai, P; Deng, HQ; Hu, WY; Xiao, SF (reprint author), Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.
2016
发表期刊COMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
卷号111期号:-页码:203—208
文章类型期刊文献
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.
关键词Thermodynamic Properties Nuclear Applications Lattice-dynamics Alkali-halides Lif Temperatures Particle Salts Phase
DOI10.1016/j.commatsci.2015.09.052
收录类别SCI
语种英语
WOS记录号WOS:000364164400028
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25774
专题中科院上海应用物理研究所2011-2018年
通讯作者Xiao, SF (reprint author), Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.
推荐引用方式
GB/T 7714
Luo, H,Xiao, SF,Wang, SJ,et al. Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,111(-):203—208.
APA Luo, H.,Xiao, SF.,Wang, SJ.,Huai, P.,Deng, HQ.,...&Xiao, SF .(2016).Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride.COMPUTATIONAL MATERIALS SCIENCE,111(-),203—208.
MLA Luo, H,et al."Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride".COMPUTATIONAL MATERIALS SCIENCE 111.-(2016):203—208.
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