物理化学学报 >> 1989, Vol. 5 >> Issue (03): 257-259.doi: 10.3866/PKU.WHXB19890301

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熔融LiCL中的Voronoi多面体

邵俊; 汤正诠; 徐桦; 陈念贻   

  1. 上海科学技术大学; 中国科学院上海冶金研究所
  • 收稿日期:1988-11-08 修回日期:1989-01-03 发布日期:1989-06-15
  • 通讯作者: 邵俊

VORONOI POLYHEDRON IN LiCI MELT

Shao Jun*; Tang Zhengquan; Chen Nianyi; Xu Hua

  

  1. Shanghai University of Science and Technology

    Shanghai Institute of Metallurgy, Academia Sinica

  • Received:1988-11-08 Revised:1989-01-03 Published:1989-06-15
  • Contact: Shao Jun

Abstract:

The results of the moleoular dynanmics simulation of LiCl melt indicate the existence of microscopic holes in molten salt. Some holes are of size comparable to that of Li~+ ion and Cl~- ion. In order to describe the holes in melt better a modified Bernal model has been proposed, in which the centre of the hole with diameter equal or larger than that of Li~+ or Cl~- ion is considered as centre of "virtue" particle, and takes part in the construction of Voronoi polyhedron. It can be seen from our calculation: 1, the Voronoi polyhedron in LiCl melt is more complex than that of the simple liquid; 2, the Voronoi polyhedron of Cl~- ion is more complex than that of Li~+ ion; 3, the face of the Voronoi polyhedron can be observed clearly in the Voronoi polyhedron of Cl~- ion; 4, the Voronoi polyhedron of hole with the diameter near equal to Li~+ ion is more complex than that of Li~+ ion, while the Voronoi polyhedron of the hole with the diameter equalto that of Cl~- ion has the similar geomitrical behaviour as that of Cl~- ion. The reason of above phenomena is discussed briefly.