Molecular dynamics simulation of phase transition in AgNO3

Abstract Structural phase transition in AgNO 3 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. AgNO 3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO 3 ions and displacements of the NO 3 and Ag ions.