Molecular dynamics simulation of CuI using a three-body potential

A three-body potential coupled with a molecular dynamics method have been used to simulate structural properties of CuI in the zincblende and tetragonal phases. It is found that the diffusion constant is well reproduced for the α-phase of CuI using this model rather than a two-body potential. This study predicts also the presence of cation disorder at elevated temperature within the tetragonal phase of CuI.