首页> 外文会议>Asian conference on molten salts and ions liquids >Study on structure and properties of (LaFa3)x(LiF)1-x melt by molecular dynamics simulation
【24h】

Study on structure and properties of (LaFa3)x(LiF)1-x melt by molecular dynamics simulation

机译:分子动力学模拟(Lafa3)X(LiF)1-x熔体结构与性质研究

获取原文

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:通过应用分子动力学(MD)计算机仿真研究了(LAF3)X(LIF)1-X熔体的结构和性质。获得了诸如部分径向分布函数,协调数,键合角分布和所有离子对的平均方形位移的结构的一些重要信息。结果表明,F-LA-F的键合角度主要在70°〜80°的范围内分布。 La-F的配位数量为7.八面体结构Laf63-熔盐,Li +是熔融电流的主要发件人的离子簇。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号