Structure of fluorozirconate glass containing chlorine ions
Structure of fluorozirconate glass containing chlorine ions
复制标题
含氯离子氟锆酸盐玻璃的结构
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
I. Yasui
中科院分区：
文献类型：
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作者：
H. Inoue;K. Soga;A. Makishima;I. Yasui
用X射线衍射和分子动力学模拟方法对含氯离子的氟锆酸盐玻璃的结构进行了分析。我们已经应用了一种新的方法，径向分布函数（RDF）的分析使用对函数方法和RDF拟合过程中得到的分子动力学模拟。四套原子对氯离子被用于虚势参数。氯离子的参数确定的基础上的观测和计算的RDFs和Ba-F和Ba-Cl对的偏分布函数的拟合程序之前和之后的协议。用Voronoi多面体分析提取的Cl离子周围的结构表明，Cl离子的分配依赖于配位阳离子的半径
The structure of fluorozirconate glasses containing Cl ions have been analysed by x-ray diffraction measurements and molecular dynamics simulations. We have applied a new method to the radial distribution function (RDF) analysis using the pair function method and a RDF fitting process obtained from the molecular dynamics simulation. Four sets of atomic pairs with Cl ions were used for the imaginary potential parameters. The parameter for the Cl ions was determined on the basis of the agreement between the observed and calculated RDFs and the partial distribution functions of Ba-F and Ba-Cl pairs before and after the fitting procedure. The structure around Cl ions, extracted using Voronoi polyhedra analysis, indicated that the partition of Cl ions was dependent on the radius of the coordinated cation