Abstract

In this paper, a new interionic potential is derived for silver iodide (AgI) via the Chen-Möbius 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.

Original languageEnglish (US)
Pages (from-to)102-111
Number of pages10
JournalSolid State Ionics
Volume325
DOIs
StatePublished - Nov 1 2018

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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