Molecular dynamics simulation of phase transition in AgNO3

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

doi:10.1016/S0022-3697(01)00146-9

Molecular dynamics simulation of phase transition in AgNO₃

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

5 Scopus citations

Abstract

Structural phase transition in AgNO₃ at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO₃ transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO₃ ions and displacements of the NO₃ and Ag ions.

Original language	English
Pages (from-to)	409-414
Number of pages	6
Journal	Journal of Physics and Chemistry of Solids
Volume	63
Issue number	3
DOIs	https://doi.org/10.1016/S0022-3697(01)00146-9
State	Published - Mar 2002
Externally published	Yes

Keywords

A. Inorganic compounds
C. Ab initio calculations
D. Phase transitions

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10.1016/S0022-3697(01)00146-9

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title = "Molecular dynamics simulation of phase transition in AgNO3",

abstract = "Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions.",

keywords = "A. Inorganic compounds, C. Ab initio calculations, D. Phase transitions",

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

year = "2002",

month = mar,

doi = "10.1016/S0022-3697(01)00146-9",

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volume = "63",

pages = "409--414",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

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TY - JOUR

T1 - Molecular dynamics simulation of phase transition in AgNO3

AU - Liu, Jianjun

AU - Duan, Chun gang

AU - Ossowski, M. M.

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2002/3

Y1 - 2002/3

N2 - Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions.

AB - Structural phase transition in AgNO3 at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO3 transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO3 ions and displacements of the NO3 and Ag ions.

KW - A. Inorganic compounds

KW - C. Ab initio calculations

KW - D. Phase transitions

UR - https://www.scopus.com/pages/publications/0036497417

U2 - 10.1016/S0022-3697(01)00146-9

DO - 10.1016/S0022-3697(01)00146-9

M3 - 文章

AN - SCOPUS:0036497417

SN - 0022-3697

VL - 63

SP - 409

EP - 414

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 3

ER -

Molecular dynamics simulation of phase transition in AgNO₃

Abstract

Keywords

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