熔融LiCl系中微观空间的确定和分布

分子动力学计算机模拟计算表明在熔融碱金属卤化物中存在微观空洞.本文报道计算微观空洞和描述微观空洞分布的方法. 根据模拟所求相轨道,考虑到周期性边界条件,若在中心元胞的某处能加入一个至少跟组分粒子尺寸相当的“虚粒子”且又不跟任何其它粒子(包括组分粒子和已加入的虚粒子)相交,则称在该处存在一个微观空洞,可容纳最大虚粒子的孔洞的半径即微观空洞半径. 为嵌入虚粒子,须对已存在的粒子进行搜索.以四个粒子为一组,在中心元胞中依次选择一个粒子为母粒子,在其周围的一定范围内再另任选三个粒子,构成一个四粒子组.设法

The Determination and Distribution of Microscopic Holes Existed in Molted LiCl(900 K)

In this paper we defined regidly the microscopic hole existing in molten salt and established the embedding method for locating the hole and calculating the size of the hole. To describe the statistical distribution of the microscopic holes better we introduce the RDF of the microscopic hole. In molten 900 K LiCl we finded that there were about 20 microscopic holes with the radius larger than 0.10 nm, the largest is 0.18 nm. The RDF of the microscopic holes shewed us that both g_(h-Li~+) (r) and g_(h-Cl~-)(r) have two peaks. The maximal values of the two peaks are about 0.5. The coordinated number of Li~+ ion with microscopic hole is about one and that of Cl~- ion is about 1.5. Using this method we can study the distributional character of different radius of the microscopic holes.