Randomized trial observes phase transitions in superionic conductors, indicating new conductivity insights.
The αβ 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 β-AgI, the iodine ions undergo a hep {→} bee transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of α-AgI. The calculated αβ transition temperature and structural and dynamical properties are in good agreement with experiments.
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Parrinello et al. (1983) studied this question.
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