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Molecular dynamics simulation of phase transition in AgNO3

2002; Elsevier BV; Volume: 63; Issue: 3 Linguagem: Inglês

10.1016/s0022-3697(01)00146-9

1879-2553

Jianjun Liu, Chun‐Gang Duan, M. Ossowski, W. N. Mei, Richard W. Smith, J. R. Hardy,

Luminescence Properties of Advanced Materials

Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions.