Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-10-01
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| Series: | Entropy |
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| Online Access: | http://www.mdpi.com/1099-4300/15/10/4300 |
| _version_ | 1811303385888980992 |
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| author | Shigeaki Ono |
| author_facet | Shigeaki Ono |
| author_sort | Shigeaki Ono |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-13T07:46:01Z |
| format | Article |
| id | doaj.art-a17acf73adb540d8b514f01687fa0012 |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-04-13T07:46:01Z |
| publishDate | 2013-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj.art-a17acf73adb540d8b514f01687fa00122022-12-22T02:55:41ZengMDPI AGEntropy1099-43002013-10-0115104300430910.3390/e15104300Elastic Properties of CaSiO3 Perovskite from ab initio Molecular DynamicsShigeaki OnoAb 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.http://www.mdpi.com/1099-4300/15/10/4300perovskitefirst-principles calculationseismic wave velocity |
| spellingShingle | Shigeaki Ono Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics Entropy perovskite first-principles calculation seismic wave velocity |
| title | Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics |
| title_full | Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics |
| title_fullStr | Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics |
| title_full_unstemmed | Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics |
| title_short | Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics |
| title_sort | elastic properties of casio3 perovskite from ab initio molecular dynamics |
| topic | perovskite first-principles calculation seismic wave velocity |
| url | http://www.mdpi.com/1099-4300/15/10/4300 |
| work_keys_str_mv | AT shigeakiono elasticpropertiesofcasio3perovskitefromabinitiomoleculardynamics |