Molecular Dynamics Simulations of Phase Transition in AgNO3
نویسندگان
چکیده
Structural phase transition in AgN03 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. AgN03 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the N03 ions and displacements of the N03 and Ag ions.
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تاریخ انتشار 2017