A molecular dynamics simulation study of the superionic conductor lithium nitride. II

Abstract

For pt.I see ibid., vol.17, p.6623 (1984). The authors analyse the trajectories of lithium ions obtained by molecular dynamics simulation of the superionic conductor lithium nitride. Intermediate scattering functions are calculated for scattering vector parallel and perpendicular to the c axis. Detailed transport mechanisms are obtained by direct analysis of trajectories. Highly correlated migrations of a type unknown in normal ionic conductors are observed in the Li2N plane. At high temperature, the interplanar interstitials play a dominant role in conduction both parallel and perpendicular to the c axis.