Ab initio based interionic potential for silver iodide

作者：Niu, Hongwei; Jing, Yuhang^*; Sun, Yi^*; Aluru, Narayana R.

来源：Solid State Ionics, 2018, 325: 102-111.

DOI：10.1016/j.ssi.2018.07.027

• Silver iodide
• Lattice inversion
• Density functional theory
• Molecular dynamics simulation

In this paper, a new interionic potential is derived for silver iodide (AgI) via the Chen-Mobius lattice inversion and ab initio calculation. The accuracy of the proposed potential is checked by comparing the molecular dynamics simulation results on the static properties, structural stability, disordered states, mean-squared displacement and phase transition of AgI with experimental data. The simulation results are consistent with experimental data and density functional theory (DFT) calculations, indicating that the proposed interionic potential is valid over a wide range of interionic separations and applicable for describing the major properties of AgI.

• 出版日期2018-11-1
• 单位哈尔滨工业大学