Simulation of structural phase transition in NaNO3 and CaCO3

Jianjun Liu; C. G. Duan; M. M. Ossowski; W. N. Mei; R. W. Smith; J. R. Hardy

doi:10.1007/s002690100191

Simulation of structural phase transition in NaNO₃ and CaCO₃

Jianjun Liu^*
, C. G. Duan
, M. M. Ossowski
, W. N. Mei
, R. W. Smith
, J. R. Hardy

^*Corresponding author for this work

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

22 Scopus citations

Abstract

The order-disorder phase transitions in NaNO₃ and CaCO₃ are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature T_c and the abnormally large C axis thermal expansion observed in experiment. The phase transitions in NaNO₃ and CaCO₃ were found to be initiated by ± 60 and ± 180° reorientation of the NO₃ and CO₃ ions about the c axis. The orientations of NO₃ and CO₃ ions are continuous with six preferred calcite-type orientations above the phase-transition temperature.

Original language	English
Pages (from-to)	586-590
Number of pages	5
Journal	Physics and Chemistry of Minerals
Volume	28
Issue number	8
DOIs	https://doi.org/10.1007/s002690100191
State	Published - 2001
Externally published	Yes

Keywords

Gordon-Kim potentials
Molecular dynamics simulation
Phase transition

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10.1007/s002690100191

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title = "Simulation of structural phase transition in NaNO3 and CaCO3",

abstract = "The order-disorder phase transitions in NaNO3 and CaCO3 are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature Tc and the abnormally large C axis thermal expansion observed in experiment. The phase transitions in NaNO3 and CaCO3 were found to be initiated by ± 60 and ± 180° reorientation of the NO3 and CO3 ions about the c axis. The orientations of NO3 and CO3 ions are continuous with six preferred calcite-type orientations above the phase-transition temperature.",

keywords = "Gordon-Kim potentials, Molecular dynamics simulation, Phase transition",

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

year = "2001",

doi = "10.1007/s002690100191",

language = "英语",

volume = "28",

pages = "586--590",

journal = "Physics and Chemistry of Minerals",

issn = "0342-1791",

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}

TY - JOUR

T1 - Simulation of structural phase transition in NaNO3 and CaCO3

AU - Liu, Jianjun

AU - Duan, C. G.

AU - Ossowski, M. M.

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2001

Y1 - 2001

N2 - The order-disorder phase transitions in NaNO3 and CaCO3 are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature Tc and the abnormally large C axis thermal expansion observed in experiment. The phase transitions in NaNO3 and CaCO3 were found to be initiated by ± 60 and ± 180° reorientation of the NO3 and CO3 ions about the c axis. The orientations of NO3 and CO3 ions are continuous with six preferred calcite-type orientations above the phase-transition temperature.

AB - The order-disorder phase transitions in NaNO3 and CaCO3 are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature Tc and the abnormally large C axis thermal expansion observed in experiment. The phase transitions in NaNO3 and CaCO3 were found to be initiated by ± 60 and ± 180° reorientation of the NO3 and CO3 ions about the c axis. The orientations of NO3 and CO3 ions are continuous with six preferred calcite-type orientations above the phase-transition temperature.

KW - Gordon-Kim potentials

KW - Molecular dynamics simulation

KW - Phase transition

UR - https://www.scopus.com/pages/publications/0034814103

U2 - 10.1007/s002690100191

DO - 10.1007/s002690100191

M3 - 文章

AN - SCOPUS:0034814103

SN - 0342-1791

VL - 28

SP - 586

EP - 590

JO - Physics and Chemistry of Minerals

JF - Physics and Chemistry of Minerals

IS - 8

ER -

Simulation of structural phase transition in NaNO₃ and CaCO₃

Abstract

Keywords

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