Molecular dynamics simulation of ternary glasses Li2S-P2S5-LiI
Molecular dynamics simulation of ternary glasses Li2S-P2S5-LiI
复制标题
DOI：
10.1016/j.jnoncrysol.2006.04.018
复制
发表时间：
2006-09-01
影响因子：
3.5
通讯作者：
Seshasayee, M.
中科院分区：
文献类型：
--
作者：
Rao, R. Prasada;Seshasayee, M.
用分子动力学（MD）方法研究了三元体系x（0.4Li（2）S-0.6P（2）S（5））-（1-x）LiI和x（0.5Li（2）S-0.5P（2）S（5））-（1 - x）LiI（x = 0.9，0.75）的超离子玻璃结构.用图论方法分析了分子动力学得到的构型。磷被硫原子和碘原子包围。Li被硫单独包围，并且Lil簇不存在，正如早期光谱报告所推测的那样。平衡构型由（Li，S）和（P，S，1）富集区组成，这为Li+移动创造了宽通道。根据模拟结果解释了玻璃化转变温度（Tg）和离子电导率（a）随LiI添加量的变化。(c)2006 Elsevier B. V.保留所有权利。
The structure of superionic glasses in ternary systems x(0.4Li(2)S-0.6P(2)S(5))-(1-x)LiI and x(0.5Li(2)S-0.5P(2)S(5))-(1 - x)Lil (x = 0.9, 0.75) has been studied by molecular dynamics (MD) simulations. The configurations obtained by MD were analyzed by graph theory. Phosphorus is surrounded by sulfur and iodine atoms. Li is surrounded by sulfurs alone and Lil clusters are not present as speculated by earlier spectroscopic reports. The equilibrium configuration is made up of (Li, S) and (P, S, 1) rich regions which creates wide channels for Li+ movement. Reported variations of glass transition temperature (T-g) and ionic conductivity (a) with Lil addition are explained based on the simulation results. (c) 2006 Elsevier B.V. All rights reserved.