Abstract
A computer simulation by a constant-temperature and constant-pressure molecular dynamics method has been applied to Ag 2 Se to investigate the low temperature phase transition between a superionic phase and a nonsuperionic phase. The pair-wise potential model used by Rino et al . to study the superionic and molten state of Ag 2 Se has been used. The low temperature structure obtained by the calculations is orthorhombic with a =4.29, b =6.82, c =8.25 A, and the space group is Pmnb. This is very similar to that observed experimentally, which is orthorhombic with a =4.333, b =7.062, c =7.764 A, and the space group, P2 1 2 1 2 1 .
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