Order-disorder phase transitions in KNO2, CsNO2, and TlNO2 crystals: A molecular dynamics study

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

doi:10.1103/physrevb.63.144105

Order-disorder phase transitions in KNO₂, CsNO₂, and TlNO₂ crystals: A molecular dynamics study

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

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

12 Scopus citations

Abstract

The order-disorder phase transitions of KNO₂, CsNO₂, and TlNO₂ have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO₂^- ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO₂ and CsCl-like structure for Cs(Tl)NO₂. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO₂ and Cs(Tl)NO₂ form quite different low-temperature phases.

Original language	English
Article number	144105
Pages (from-to)	1441051-1441056
Number of pages	6
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	63
Issue number	14
DOIs	https://doi.org/10.1103/physrevb.63.144105
State	Published - 2001
Externally published	Yes

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title = "Order-disorder phase transitions in KNO2, CsNO2, and TlNO2 crystals: A molecular dynamics study",

abstract = "The order-disorder phase transitions of KNO2, CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2- ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.",

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

year = "2001",

doi = "10.1103/physrevb.63.144105",

language = "英语",

volume = "63",

pages = "1441051--1441056",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "0163-1829",

publisher = "American Physical Society",

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TY - JOUR

T1 - Order-disorder phase transitions in KNO2, CsNO2, and TlNO2 crystals

T2 - A molecular dynamics study

AU - Duan, Chun Gang

AU - Mei, W. N.

AU - Smith, R. W.

AU - Liu, Jianjun

AU - Ossowski, M. M.

AU - Hardy, J. R.

PY - 2001

Y1 - 2001

N2 - The order-disorder phase transitions of KNO2, CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2- ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.

AB - The order-disorder phase transitions of KNO2, CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2- ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.

UR - https://www.scopus.com/pages/publications/0011181856

U2 - 10.1103/physrevb.63.144105

DO - 10.1103/physrevb.63.144105

M3 - 文章

AN - SCOPUS:0011181856

SN - 0163-1829

VL - 63

SP - 1441051

EP - 1441056

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 14

M1 - 144105

ER -

Order-disorder phase transitions in KNO₂, CsNO₂, and TlNO₂ crystals: A molecular dynamics study

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