Structural Transitions in Superionic Conductors

The ..cap alpha..arrow-right-left..beta.. phase transition in AgI is studied with use of the new molecular-dynamics technique which allows for a dynamical variation of the shape and size of the cell. In the present model, upon heating of ..beta..-AgI, the iodine ions undergo a hcp..-->..bcc transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of ..cap alpha..-AgI. The calculated ..cap alpha..arrow-right-left..beta.. transition temperature and structural and dynamical properties are in good agreement with experiments.