Potentials and correlation functions for the copper halide and silver iodide melts. I. Static correlations
Potentials and correlation functions for the copper halide and silver iodide melts. I. Static correlations
复制标题
卤化铜和碘化银熔体的电势和相关函数。
DOI：
10.1088/0953-8984/2/31/016
复制
发表时间：
1990
期刊：
影响因子：
--
通讯作者：
A. Giro
中科院分区：
文献类型：
--
作者：
A. Stafford;M. Silbert;J. Trullàs;A. Giro
作者使用Parrinello等人（1983）的合适的参数化势，使用超网状链（HNC）近似和分子动力学（MD）模拟来评估熔融AgI和卤化铜的对分布函数gij(r)。HNC计算结果与MD计算结果非常吻合。上述结果较好地再现了现有CuCl和AgI熔融结构的主要趋势。然而，HNC和MD模拟与现有的实验中子和x射线散射结果相比，也表现出重要的定量差异，这是由于本工作中使用的模型对势的缺点。
The authors have used the suitable parametrised potentials of Parrinello et al. (1983) to evaluate the pair distribution functions gij(r) of molten AgI and copper halides using the hypernetted-chain (HNC) approximation and molecular dynamics (MD) simulations. The HNC calculation compares very well with the MD results. Moreover the above results reproduce reasonably well the main trends of the available experimental structure of molten CuCl and AgI. However, both the HNC and the MD simulations also exhibit important quantitative differences vis a vis the available experimental neutron and X-ray scattering results which are attributed to shortcomings of the model pair potentials used in this work.