Elastic anomalies of anorthite: Molecular dynamics simulations

Fumiya Noritake; Katsuyuki Kawamura; Kyoko N. Matsukage

doi:10.1016/j.pepi.2015.05.002

Elastic anomalies of anorthite: Molecular dynamics simulations

Fumiya Noritake, Katsuyuki Kawamura, Kyoko N. Matsukage

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

4 Citations (Scopus)

Abstract

We investigated the elastic anomalies of anorthite using molecular dynamics simulations in which the temperature and pressure induced P1-/I1- phase transitions were reproduced. The resulting changes in structure were investigated as functions of pressure and temperature. It was found that the temperature-induced elastic anomaly is caused by two different thermal expansion behaviors of atomic motion, that is, increased distance between nearest neighbor atoms and increased Si-O-Al angle. Furthermore, the pressure-induced elastic anomaly was found to be caused by a decrease in the Si-O-Al angle in six-membered rings, which is similar to the cases of vitreous silica or acidic silicate liquids.

Original language	English
Pages (from-to)	32-41
Number of pages	10
Journal	Physics of the Earth and Planetary Interiors
Volume	244
DOIs	https://doi.org/10.1016/j.pepi.2015.05.002
Publication status	Published - Jul 1 2015

Keywords

Anorthite
High-pressure
High-temperature
Molecular dynamics

ASJC Scopus subject areas

Astronomy and Astrophysics
Geophysics
Physics and Astronomy (miscellaneous)
Space and Planetary Science

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10.1016/j.pepi.2015.05.002

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title = "Elastic anomalies of anorthite: Molecular dynamics simulations",

abstract = "We investigated the elastic anomalies of anorthite using molecular dynamics simulations in which the temperature and pressure induced P1-/I1- phase transitions were reproduced. The resulting changes in structure were investigated as functions of pressure and temperature. It was found that the temperature-induced elastic anomaly is caused by two different thermal expansion behaviors of atomic motion, that is, increased distance between nearest neighbor atoms and increased Si-O-Al angle. Furthermore, the pressure-induced elastic anomaly was found to be caused by a decrease in the Si-O-Al angle in six-membered rings, which is similar to the cases of vitreous silica or acidic silicate liquids.",

keywords = "Anorthite, High-pressure, High-temperature, Molecular dynamics",

author = "Fumiya Noritake and Katsuyuki Kawamura and Matsukage, {Kyoko N.}",

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year = "2015",

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doi = "10.1016/j.pepi.2015.05.002",

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TY - JOUR

T1 - Elastic anomalies of anorthite

T2 - Molecular dynamics simulations

AU - Noritake, Fumiya

AU - Kawamura, Katsuyuki

AU - Matsukage, Kyoko N.

PY - 2015/7/1

Y1 - 2015/7/1

N2 - We investigated the elastic anomalies of anorthite using molecular dynamics simulations in which the temperature and pressure induced P1-/I1- phase transitions were reproduced. The resulting changes in structure were investigated as functions of pressure and temperature. It was found that the temperature-induced elastic anomaly is caused by two different thermal expansion behaviors of atomic motion, that is, increased distance between nearest neighbor atoms and increased Si-O-Al angle. Furthermore, the pressure-induced elastic anomaly was found to be caused by a decrease in the Si-O-Al angle in six-membered rings, which is similar to the cases of vitreous silica or acidic silicate liquids.

AB - We investigated the elastic anomalies of anorthite using molecular dynamics simulations in which the temperature and pressure induced P1-/I1- phase transitions were reproduced. The resulting changes in structure were investigated as functions of pressure and temperature. It was found that the temperature-induced elastic anomaly is caused by two different thermal expansion behaviors of atomic motion, that is, increased distance between nearest neighbor atoms and increased Si-O-Al angle. Furthermore, the pressure-induced elastic anomaly was found to be caused by a decrease in the Si-O-Al angle in six-membered rings, which is similar to the cases of vitreous silica or acidic silicate liquids.

KW - Anorthite

KW - High-pressure

KW - High-temperature

KW - Molecular dynamics

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DO - 10.1016/j.pepi.2015.05.002

M3 - Article

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SP - 32

EP - 41

JO - Physics of the Earth and Planetary Interiors

JF - Physics of the Earth and Planetary Interiors

SN - 0031-9201

ER -

Elastic anomalies of anorthite: Molecular dynamics simulations

Abstract

Keywords

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