Molecular Dynamics Simulations of Phase Transition in AgNO3

Authors

Jianjun Liu, University of Nebraska-LincolnFollow
Chun-Gang Duan, University of Nebraska-LincolnFollow
M. M. Ossowski, University of Nebraska-Lincoln
Wai-Ning Mei, University of Nebraska at OmahaFollow
Robert W. Smith, University of Nebraska at OmahaFollow
J. R. Hardy, University of Nebraska-Lincoln

Document Type

Article

Publication Date

3-2002

Publication Title

Journal of Physics and Chemistry of Solids

Volume

63

Issue

3

First Page

409

Last Page

414

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.

Comments

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:

http://dx.doi.org/10.1016/S0022-3697(01)00146-9,

Recommended Citation

Liu, Jianjun; Duan, Chun-Gang; Ossowski, M. M.; Mei, Wai-Ning; Smith, Robert W.; and Hardy, J. R., "Molecular Dynamics Simulations of Phase Transition in AgNO3" (2002). Chemistry Faculty Publications. 14.
https://digitalcommons.unomaha.edu/chemfacpub/14