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

University of Nebraska-Lincoln
University of Nebraska Omaha

科研成果: 期刊稿件 › 文章 › 同行评审

14 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	294-299
页数	6
期刊	Journal of Solid State Chemistry
卷	163
期	1
DOI	https://doi.org/10.1006/jssc.2001.9411
出版状态	已出版 - 2002
已对外发布	是

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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",

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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

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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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