Bitrián Vicente, Trullàs Joaquim, Silbert Moises
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.
J Chem Phys. 2007 Jan 14;126(2):021105. doi: 10.1063/1.2432346.
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.
报道了使用可极化离子模型对923K下熔融AgI的相干静态结构因子进行分子动力学模拟的结果。该模型基于刚性离子势，并添加了由于阴离子诱导极化引起的多体相互作用。与使用简单刚性离子对势获得的结果相比，计算得到的结构因子与最近的中子衍射数据吻合得更好。已应用Voronoi-Delaunay方法研究阳离子空间分布中的空隙与结构因子的预峰之间的关系。
