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Molecular dynamics simulation of phase transition in AgNO3
Authors:Jianjun Liu  Chun-gang DuanMM Ossowski  WN MeiRW Smith  JR Hardy
Institution:a Department of Physics and Center for Electro-Optics, University of Nebraska, Lincoln, NE 68588-0111, USA
b Department of Physics, University of Nebraska, Omaha, NE 68182-0266, USA
c Department of Chemistry, University of Nebraska, Omaha, NE 68182-0109, USA
Abstract: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.
Keywords:A  Inorganic compounds  C  Ab initio calculations  D  Phase transitions
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