熔融态AgI结构的极化离子模型
A polarizable ion model for the structure of molten AgI
摘要：
采用可极化离子模型，对923 K下碘化银熔体的相干静态结构因子进行了分子动力学模拟。该模型是基于一个刚性的离子势，其中由于阴离子诱导极化的多体相互作用被添加到。计算出的结构因子与最近的中子衍射数据比用简单的刚性离子对势得到的结构因子更符合。采用Voronoi-Delaunay方法研究了阳离子空间分布中的空穴与结构因子前峰之间的关系。
英文摘要：
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions due to the anions induced polarization are added. The calculated structure factor is in better agreement with recent neutron diffraction data than that obtained by using simple rigid ion pair potentials. The Voronoi-Delaunay method has been applied to study the relationship between voids in the spatial distribution of cations and the prepeak of the structure factor.
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