论文部分内容阅读
我们建立的在周期性边界条件下由定义直接构算模拟立方元胞中各粒子Voronoi多面体的逐次切割法,以及对熔融LiCl在急冷过程的四个温度下共二万余个Voronoi多面体的面数、体积、侧面多边形、侧面面积等信息的统计分析结果。讨了退化和非退化的Voronoi多面体与计算精度的关系。计算清楚地表明,不同的相具有不同的局部结构特征。特别值得注意的是在298K,系统的Voronoi多面体分布极为集中。文中还根据Voronoi多面体的信息计算了各温下Li~+离子和Cl~-离子的配位数和配位数的组成。
We establish the successive cut method of the Voronoi polyhedron of each particle in the simulated cubic cell by the definition under the periodic boundary condition and the number of facets of more than 20,000 Voronoi polyhedrons at four temperatures of the molten LiCl during the quenching process , Volume, side polygon, side area and other information statistical analysis results. The relationship between degenerate and non-degenerate Voronoi polyhedrons and their computational accuracy is discussed. The calculations clearly show that different phases have different local structural features. It is particularly noteworthy that at 298K, the system’s Voronoi polyhedron distribution is extremely concentrated. Based on the information of Voronoi polyhedron, the composition and coordination number of Li ~ + ions and Cl ~ - ions were also calculated.