Interionic potential for α-RbAg₄I₅-system at room temperature by molecular dynamics

ABSTRACT

A rigid-ion empirical pairwise potential for RbAg${}_4$I${}_5$ including Coulomb (long range), Born–Mayer (short range), charge–dipole and dipole–quadrupole (Van der Waals) interactions, has been tested by molecular dynamics simulation with a statistical ensemble where the number of particle, volume, and total energy are constant, non-pressure (P = 0), and $P{4}_{1}32$ as space group were used. Structural (radial, pair, distribution function) and dynamical behaviour (mean square function) of rubidium, iodines, and silvers were evaluated and compared to experimental data reported at room temperature. The potential parameters were taken from different works.

KEYWORDS:

• Molecular dynamics simulations
• microcanonical ensemble
• empirical pair potential
• superionic conductor

Disclosure statement

No potential conflict of interest was reported by the authors.