Vibrational Analysis of Ion Dynamics in Ag β-Alumina by Raman and Molecular Dynamics Simulation

Abstract

The Raman spectra of single crystal Ag β-alumina have been measured at room temperature. The interatomic potential was evaluated by a non-linear least square fitting between phonon eigenvalues from Raman and dynamical matrix calculation. Using the obtained pair-potentials, the MD simulation was performed. In order to understand the many-body effects for the fast ion conduction in super ionic conductor, the three kinds of Ag–Ag interaction energies were assumed. The potential barrier height for jump diffusion depends on the magnitude of the repulsive force between mobile ions. It gives a new insight into an ion dynamics of super ionic conductor.