Structural and transport properties for the superionic conductors AgI and RbAg4I5 through molecular dynamic simulation

EI Vivas and DP Lara and GM Alvaro, IONICS, 27, 781-788 (2021).

DOI: 10.1007/s11581-020-03819-8

AgI and RbAg4I5 are the typical superionic conductors. In this work, molecular dynamics (MD) simulations were performed to obtain their structural (radial and pair distribution function) and dynamic transport properties (mean square displacements, MSD). For AgI, with bcc structure, a pairwise potential based on Coulomb-Buckingham potential, NVE (increasing T), NPT (decreasing T) ensembles, MD steps (MDS) of 0.175 x 10(5), and the LAMMPS package were used. The temperature was increased 100 K above the melting temperature and when decreased. The MSD as a function of time of Ag-ions and I-ions shows the same behavior. For RbAg4I5, P4(1)32 as space group, a new interatomic potential, NVE ensemble, MDS = 10(5), and the Moldy package at room temperature were used. The MSD of Rb-ions and I-ions shows a liquid-like behavior, and the Ag-ions are the highest mobility. Better results for the PDF and MSD were achieved, which is in good agreement with experimental data.

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