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The 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 -AgI, the iodine ions undergo a hep bee transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of -AgI. The calculated transition temperature and structural and dynamical properties are in good agreement with experiments.
Parrinello et al. (Mon,) studied this question.
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