MD Investigation of Defect-Induced Negative Expansion of c-Axis in β-AgI

Abstract

Molecular dynamics simulation is carried out on β -AgI, and negative expansion of the c-axis is investigated. It is explicitly confirmed that this anomalous c-axis negative expansion is directly related to the excitation of defects as proposed in the theory of cluster-distortion coupling model. This defect-induced c-axis distortion is quite consistent with the experimental results.