Elastic anomalies of anorthite: Molecular dynamics simulations

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 temper...

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Bibliographic Details
Published in:Physics of the earth and planetary interiors 2015-07, Vol.244, p.32-41
Main Authors: Noritake, Fumiya, Kawamura, Katsuyuki, Matsukage, Kyoko N.
Format: Article
Language:English
Subjects:
Anorthite
High-pressure
High-temperature
Molecular dynamics
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Summary: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.
ISSN:0031-9201
1872-7395
DOI:10.1016/j.pepi.2015.05.002