Next Article in Journal
Relaxation to Fixed Points in the Logistic and Cubic Maps: Analytical and Numerical Investigation
Next Article in Special Issue
Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts
Previous Article in Journal
Development of Metrics and a Complexity Scale for the Topology of Assembly Supply Chains
Previous Article in Special Issue
Molecular Dynamics at Constant Pressure: Allowing the System to Control Volume Fluctuations via a “Shell” Particle
Entropy 2013, 15(10), 4300-4309; doi:10.3390/e15104300
Article

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

1,2
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, updated 11 October 2013; original version uploaded 10 October 2013]
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.

Export to BibTeX |
EndNote


MDPI and ACS Style

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

AMA Style

Ono S. Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics. Entropy. 2013; 15(10):4300-4309.

Chicago/Turabian Style

Ono, Shigeaki. 2013. "Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics." Entropy 15, no. 10: 4300-4309.


Entropy EISSN 1099-4300 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert