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Molecular Dynamics Simulation of Structural Phase Transitions in RbNO3 and CsNO3

✍ Scribed by Jianjun Liu; Chun-gang Duan; M.M. Ossowski; W.N. Mei; R.W. Smith; J.R. Hardy

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 398 KB
Volume: 160
Category: Article
ISSN: 0022-4596
DOI: 10.1006/jssc.2001.9226

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✦ Synopsis

Structural phase transitions in RbNO 3 and CsNO 3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon+Kim modi5ed electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO 3 and CsNO 3 is revealed. It is found that the phase IV+III transition in RbNO 3 and the phase II+I transition in CsNO 3 are initiated by the in-plane and out-of-plane rotations of the NO 3 ions, and the phase III+II+I transitions in RbNO 3 are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure.

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