Polymorphous transformations in alkaline-earth silicates

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

doi:10.1063/1.1446043

Polymorphous transformations in alkaline-earth silicates

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

^*Corresponding author for this work

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

23 Scopus citations

Abstract

The polymorphous transformations in alkaline-earth silicates were investigated using molecular dynamic simulations. These simulations were based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. The quantum chemistry of the whole SiO₄ molecular ion was calculated to obtain the optimized structure and the electron charge distribution. The covalent intramolecular interactions using Taylor expansion of the molecular ion's energy were described.

Original language	English
Pages (from-to)	3864-3869
Number of pages	6
Journal	Journal of Chemical Physics
Volume	116
Issue number	9
DOIs	https://doi.org/10.1063/1.1446043
State	Published - 1 Mar 2002
Externally published	Yes

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10.1063/1.1446043

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title = "Polymorphous transformations in alkaline-earth silicates",

abstract = "The polymorphous transformations in alkaline-earth silicates were investigated using molecular dynamic simulations. These simulations were based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. The quantum chemistry of the whole SiO4 molecular ion was calculated to obtain the optimized structure and the electron charge distribution. The covalent intramolecular interactions using Taylor expansion of the molecular ion's energy were described.",

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

year = "2002",

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doi = "10.1063/1.1446043",

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AU - Liu, Jianjun

AU - Duan, Chun Gang

AU - Mei, W. N.

AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2002/3/1

Y1 - 2002/3/1

N2 - The polymorphous transformations in alkaline-earth silicates were investigated using molecular dynamic simulations. These simulations were based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. The quantum chemistry of the whole SiO4 molecular ion was calculated to obtain the optimized structure and the electron charge distribution. The covalent intramolecular interactions using Taylor expansion of the molecular ion's energy were described.

AB - The polymorphous transformations in alkaline-earth silicates were investigated using molecular dynamic simulations. These simulations were based on the potentials calculated from the Gordon-Kim modified electron gas formalism extended to molecular ions. The quantum chemistry of the whole SiO4 molecular ion was calculated to obtain the optimized structure and the electron charge distribution. The covalent intramolecular interactions using Taylor expansion of the molecular ion's energy were described.

UR - https://www.scopus.com/pages/publications/0036492263

U2 - 10.1063/1.1446043

DO - 10.1063/1.1446043

M3 - 文章

AN - SCOPUS:0036492263

SN - 0021-9606

VL - 116

SP - 3864

EP - 3869

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

ER -

Polymorphous transformations in alkaline-earth silicates

Abstract

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