Anisotropic ionic transport in quartz: the effect of twin boundaries

Transport of Na+ and Li+ under the influence of an electric field in twinned quartz is simulated using molecular dynamics techniques. Comparison between bulk transport and transport along twin boundaries shows that the cations are trapped inside twin walls for weak fields along the crystallographic c-axis. Stronger fields lead to transport along twin walls with significantly lower mobility than in the bulk. With E along [110], transport in the wall is faster than in the bulk. We observe cation trapping preferentially in the twin walls when E is applied out of the plane of the wall.