Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina

Abstract

Structural and dynamical properties of crystalline alumina α-Al2O3 and amorphous and molten alumina are investigated with molecular dynamics simulation based on an effective interatomic potentials consisting of two- and three-body terms. Structural correlations are examined through pair distribution functions, coordination numbers, static structure factors, bond angle distributions, and shortest-path ring analyses. The calculated results for neutron and x-ray static structure factors are in good agreement with experimental results. Dynamical correlations, such as velocity autocorrelation function, vibrational density of states, current-current correlation function, and frequency-dependent conductivity, are also discussed.