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Entropy 2013, 15(10), 4300-4309; doi:10.3390/e15104300
Article

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

1,2
1 Institute for Research on Earth Evolution, Japan Agency for Marine-Earth Science and Technology, 2-15 Natsushima-cho, Yokosuka-shi, Kanagawa 237-0061, Japan 2 Earthquake Research Institute, University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan 
Received: 26 June 2013 / Accepted: 6 October 2013 / Published: 10 October 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
Download PDF [275 KB, 24 February 2015; original version 24 February 2015]

Abstract

Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated from the computation of stress generated by small strains. The elastic constants were used to estimate the moduli and seismic wave velocities at the high pressure and high temperature characteristic of the Earth’s interior. The dependence of temperature for sound wave velocities decreased as the pressure increased. There was little difference between the estimated compressional sound wave velocity (VP) in cubic CaSiO3 perovskite and that in the Earth’s mantle, determined by seismological data. By contrast, a significant difference between the estimated shear sound wave velocity (VS) and that in the Earth’s mantle was confirmed. The elastic properties of cubic CaSiO3 perovskite cannot explain the properties of the Earth’s lower mantle, indicating that the cubic CaSiO3 perovskite phase is a minor mineral in the Earth’s lower mantle.
Keywords: perovskite; first-principles calculation; seismic wave velocity perovskite; first-principles calculation; seismic wave velocity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Ono, S. Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics. Entropy 2013, 15, 4300-4309.

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