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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.


Published in the Journal of Physics and Chemistry of Solids, 63(3), March 2002, 409-414. Copyright © 2002, Elsevier.

NOTICE: this is the author’s version of a work that was accepted for publication in the Journal of Physics and Chemistry of Solids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Physics and Chemistry of Solids, Vol. 63, Issue 3, March 2002, 409-414. Link to DOI:,