Molecular Dynamics Simulation of the Fast Ion Conductor δ-Bi₂O₃. III. Ionic Motion

Abstract

Dynamical aspects of molecular dynamics (MD) simulations are analysed with a view to determining the nature of fast-ion conduction in δ-Bi₂O₃. The ratio P _α of the moments of the self-correlation density distribution function, the velocity autocorrelation function (VAF), VAF integrals and VAF Fourier transforms, together with mean square displacement (MSD) data are interpreted in the light of experiment. It is shown that O^2- migration cannot adequately be described by either the hopping or liquid-like models of conduction but is best regarded as belonging to an intermediate category. Analysis of the fine structure of the P _α, MSD and VAF plots yields interesting correlations with vibrational modes.

Key Words:

• Bismuth oxide
• bismuth sesquioxide
• fluorite
• molecular dynamics
• fast-ion conduction