Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
Abstract
:1. Introduction
2. Method
3. Results
Parameter | Value |
---|---|
V0 (Å3) | 45.58 a |
KT0 (GPa) | 236 a |
K’T0 | 3.9 a |
αKT(V0,T) (GPa/K) | 0.0083(3) |
(∂KT/∂T)V (GPa/K) | −0.0031(31) |
a | b | c | d | |
---|---|---|---|---|
VP | 7.12(0.27) | −6.96(0.33) × 10−4 | 4.07(0.30) × 10−7 | 1.56(0.06) |
VS | 4.65(0.15) | −3.20(0.02) × 10−4 | 1.75(0.17) × 10−6 | 0.74(0.04) |
4. Discussion
5. Conclusions
Acknowledgments
Conflicts of Interest
References
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Ono, S. Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics. Entropy 2013, 15, 4300-4309. https://doi.org/10.3390/e15104300
Ono S. Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics. Entropy. 2013; 15(10):4300-4309. https://doi.org/10.3390/e15104300
Chicago/Turabian StyleOno, Shigeaki. 2013. "Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics" Entropy 15, no. 10: 4300-4309. https://doi.org/10.3390/e15104300
APA StyleOno, S. (2013). Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics. Entropy, 15(10), 4300-4309. https://doi.org/10.3390/e15104300