Molecular dynamics simulation of structural phase transitions in RbNO3 and CsNO3

Jianjun Liu; Chun Gang Duan; M. M. Ossowski; W. N. Mei; R. W. Smith; J. R. Hardy

doi:10.1006/jssc.2001.9226

Molecular dynamics simulation of structural phase transitions in RbNO₃ and CsNO₃

Jianjun Liu, Chun Gang Duan, M. M. Ossowski, W. N. Mei, R. W. Smith, J. R. Hardy

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

Structural phase transitions in RbNO₃ and CsNO₃ are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon-Kim modified electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO₃ and CsNO₃ is revealed. It is found that the phase IV-III transition in RbNO₃ and the phase II-I transition in CsNO₃ are initiated by the in-plane and out-of-plane rotations of the NO₃ ions, and the phase III-II-I transitions in RbNO₃ are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure.

Original language	English
Pages (from-to)	222-229
Number of pages	8
Journal	Journal of Solid State Chemistry
Volume	160
Issue number	1
DOIs	https://doi.org/10.1006/jssc.2001.9226
State	Published - 2001
Externally published	Yes

Keywords

Gordon-Kim potential
Molecular dynamics
Nitrate
Order-disorder
Phase transition

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10.1006/jssc.2001.9226

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title = "Molecular dynamics simulation of structural phase transitions in RbNO3 and CsNO3",

abstract = "Structural phase transitions in RbNO3 and CsNO3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon-Kim modified electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO3 and CsNO3 is revealed. It is found that the phase IV-III transition in RbNO3 and the phase II-I transition in CsNO3 are initiated by the in-plane and out-of-plane rotations of the NO3 ions, and the phase III-II-I transitions in RbNO3 are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure.",

keywords = "Gordon-Kim potential, Molecular dynamics, Nitrate, Order-disorder, Phase transition",

author = "Jianjun Liu and Duan, \{Chun Gang\} and Ossowski, \{M. M.\} and Mei, \{W. N.\} and Smith, \{R. W.\} and Hardy, \{J. R.\}",

year = "2001",

doi = "10.1006/jssc.2001.9226",

language = "英语",

volume = "160",

pages = "222--229",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

number = "1",

}

TY - JOUR

T1 - Molecular dynamics simulation of structural phase transitions in RbNO3 and CsNO3

AU - Liu, Jianjun

AU - Duan, Chun Gang

AU - Ossowski, M. M.

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2001

Y1 - 2001

N2 - Structural phase transitions in RbNO3 and CsNO3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon-Kim modified electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO3 and CsNO3 is revealed. It is found that the phase IV-III transition in RbNO3 and the phase II-I transition in CsNO3 are initiated by the in-plane and out-of-plane rotations of the NO3 ions, and the phase III-II-I transitions in RbNO3 are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure.

AB - Structural phase transitions in RbNO3 and CsNO3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon-Kim modified electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase transitions in RbNO3 and CsNO3 is revealed. It is found that the phase IV-III transition in RbNO3 and the phase II-I transition in CsNO3 are initiated by the in-plane and out-of-plane rotations of the NO3 ions, and the phase III-II-I transitions in RbNO3 are due to dilation along a trigonal axis of phase III, giving phase II a rhombohedral structure.

KW - Gordon-Kim potential

KW - Molecular dynamics

KW - Nitrate

KW - Order-disorder

KW - Phase transition

UR - https://www.scopus.com/pages/publications/0034805758

U2 - 10.1006/jssc.2001.9226

DO - 10.1006/jssc.2001.9226

M3 - 文章

AN - SCOPUS:0034805758

SN - 0022-4596

VL - 160

SP - 222

EP - 229

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

IS - 1

ER -

Molecular dynamics simulation of structural phase transitions in RbNO₃ and CsNO₃

Abstract

Keywords

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