Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.
J Chem Phys. 2011 Jan 7;134(1):014505. doi: 10.1063/1.3506867.
The structure of molten AgCl, AgI, and their eutectic mixture Ag(Cl(0.43)I(0.57)) is studied by means of molecular dynamics simulations of polarizable ion model potentials. The corresponding static coherent structure factors reproduce quite well the available neutron scattering data. The qualitative behavior of the simulated partial structure factors and radial distribution functions for molten AgCl and AgI is that predicted by the reverse Monte Carlo modeling of the experimental data. The AgI results are also in qualitative agreement with those calculated from ab initio molecular dynamics.
采用极化离子模型势的分子动力学模拟研究了熔融 AgCl、AgI 及其共晶混合物 Ag(Cl(0.43)I(0.57)) 的结构。相应的静态相干结构因子很好地再现了可用的中子散射数据。模拟的部分结构因子和熔融 AgCl、AgI 的径向分布函数的定性行为与实验数据的反向蒙特卡罗模拟所预测的一致。AgI 的结果也与从头分子动力学计算的结果定性一致。
