Order-disorder structural phase transitions in alkali perchlorates

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

doi:10.1006/jssc.2001.9411

Order-disorder structural phase transitions in alkali perchlorates

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

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

14 Scopus citations

Abstract

Order-disorder structural phase transitions in alkali perchlorates MCIO₄ (M = Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon-Kim modified electron gas formalism extended to molecular ions. The simulations yield first-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases.

Original language	English
Pages (from-to)	294-299
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	163
Issue number	1
DOIs	https://doi.org/10.1006/jssc.2001.9411
State	Published - 2002
Externally published	Yes

Keywords

Alkali perchlorate
Gordon-Kim potential
Molecular-dynamics simulation
Order-disorder
Phase transition

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10.1006/jssc.2001.9411

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title = "Order-disorder structural phase transitions in alkali perchlorates",

abstract = "Order-disorder structural phase transitions in alkali perchlorates MCIO4 (M = Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon-Kim modified electron gas formalism extended to molecular ions. The simulations yield first-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases.",

keywords = "Alkali perchlorate, Gordon-Kim potential, Molecular-dynamics simulation, Order-disorder, Phase transition",

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

year = "2002",

doi = "10.1006/jssc.2001.9411",

language = "英语",

volume = "163",

pages = "294--299",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

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TY - JOUR

T1 - Order-disorder structural phase transitions in alkali perchlorates

AU - Liu, Jianjun

AU - Duan, Chun Gang

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2002

Y1 - 2002

N2 - Order-disorder structural phase transitions in alkali perchlorates MCIO4 (M = Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon-Kim modified electron gas formalism extended to molecular ions. The simulations yield first-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases.

AB - Order-disorder structural phase transitions in alkali perchlorates MCIO4 (M = Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon-Kim modified electron gas formalism extended to molecular ions. The simulations yield first-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases.

KW - Alkali perchlorate

KW - Gordon-Kim potential

KW - Molecular-dynamics simulation

KW - Order-disorder

KW - Phase transition

UR - https://www.scopus.com/pages/publications/0036330618

U2 - 10.1006/jssc.2001.9411

DO - 10.1006/jssc.2001.9411

M3 - 文章

AN - SCOPUS:0036330618

SN - 0022-4596

VL - 163

SP - 294

EP - 299

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

IS - 1

ER -

Order-disorder structural phase transitions in alkali perchlorates

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Keywords

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