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Full-Text Articles in Physics
Molecular Dynamics Simulations Of Phase Transition In Agno3, Jianjun Liu, Chun-Gang Duan, M. M. Ossowski, Wai-Ning Mei, Robert W. Smith, J. R. Hardy
Molecular Dynamics Simulations Of Phase Transition In Agno3, Jianjun Liu, Chun-Gang Duan, M. M. Ossowski, Wai-Ning Mei, Robert W. Smith, J. R. Hardy
Chemistry Faculty Publications
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.