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

^*此作品的通讯作者

University of Nebraska-Lincoln
University of Nebraska Omaha

科研成果: 期刊稿件 › 文章 › 同行评审

23 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	3864-3869
页数	6
期刊	Journal of Chemical Physics
卷	116
期	9
DOI	https://doi.org/10.1063/1.1446043
出版状态	已出版 - 1 3月 2002
已对外发布	是

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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.",

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AU - Smith, R. W.

AU - Hardy, J. R.

PY - 2002/3/1

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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

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DO - 10.1063/1.1446043

M3 - 文章

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Polymorphous transformations in alkaline-earth silicates

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