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

. VORONOI POLYHEDRON IN LiCI MELT[J]. Acta Physico-Chimica Sinica, ;1989, 5(03): 257-259. doi: 10.3866/PKU.WHXB19890301 shu

VORONOI POLYHEDRON IN LiCI MELT

1.

Shanghai University of Science and Technology

Shanghai Institute of Metallurgy, Academia Sinica

Received Date: 8 November 1988
Available Online: 15 June 1989

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.
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