Structural features in molten RbAg4I5 by molecular dynamics simulation

被引：15

作者：

Matsunaga, Shigeki ^{[1
]}

机构：

[1] Nagaoka Natl Coll Technol, Nagaoka, Niigata 9408532, Japan

来源：

MOLECULAR SIMULATION | 2013年 / 39卷 / 02期

关键词：

molten RbAg4I5; molecular dynamics simulation; structure; dynamics; cation-cation correlation; CONDUCTIVITY; ION;

D O I：

10.1080/08927022.2012.706711

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics (MD) simulation has been performed in molten RbAg4I5 using the qualified pair potentials which includes the polarisability of ions. From the obtained results by MD, the partial pair distribution functions and the partial structure factors have been calculated. The results show the significant difference between Rb+ and Ag+. The velocity correlation functions have also been evaluated to examine the dynamical features of constituent ions.

引用

页码：119 / 122

页数：4

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