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首页> 外文会议>Proceedings of the 3rd Asian conference on molten salts and ions liquids >Study on structure and properties of (LaFa3)x(LiF)1-x melt by molecular dynamics simulation
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Study on structure and properties of (LaFa3)x(LiF)1-x melt by molecular dynamics simulation

机译：（LaFa3）x（LiF）1-x熔体的结构和性能的分子动力学模拟研究

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摘要

Structure and properties of (LaF3)x(LiF)1-x melt were studied by application of molecular dynamics (MD) computer simulation. Some important information on the structure such as the partial radial distribution function, the coordination numbers, the bond-angle distribution and the mean square displacement of all ion pairs were obtained. The results indicated that the bond angle of F-La-F was distributed mainly on range of 70°~80°. The coordination number of La-F was 7. Ionic clusters of the octahedral structure LaF63- consisted in molten salt, Li+ was the main sender of melt current.
机译：（LaF3）x（LiF）1-x熔体的结构和性能通过分子动力学（MD）计算机模拟的应用进行了研究。获得了一些重要的结构信息，例如所有离子对的部分径向分布函数，配位数，键角分布和均方位移。结果表明，F-La-F的键合角主要分布在70°〜80°范围内。 La-F的配位数为7。八面体结构LaF63-的离子簇由熔融盐组成，Li +是熔体电流的主要发送者。

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  • 来源
  • 会议地点 Harbin(CN)
  • 作者

    XIE Gang; YU Xiaohua; ZHANG Yizhong; LI Rongxing;

  • 作者单位

    Kunming Metallurgy Research Institute, Kunming 650031, China Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China The Technique Center of Yunnan Metallurgy Co., Ltd., Kunming 650031, China;

    Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China The Technique Center of Yunnan Metallurgy Co., Ltd., Kunming 650031, China;

    Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China;

    Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 溶液;
  • 关键词

    (LaF3)x(LiF)1-x melt; structure and property; molecular dynamics; coordination numbers;

    机译：（LaF3）x（LiF）1-x熔体;结构和性质；分子动力学协调号;

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