First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO<sub>3</sub>

GAO Ben-Zhou; HE Kai-Hua; CHEN Qi-Li; WANG Qing-Bo; WANG Xi-Cheng; WAN Miao; JI Guang-Fu

doi:10.11858/gywlxb.2015.05.005

Volume 29 Issue 5

Dec 2015

Turn off MathJax

Article Contents

Chinese Journal of High Pressure Physics > 2015 > 29(5): 356-362.

GAO Ben-Zhou, HE Kai-Hua, CHEN Qi-Li, WANG Qing-Bo, WANG Xi-Cheng, WAN Miao, JI Guang-Fu. First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO3[J]. Chinese Journal of High Pressure Physics, 2015, 29(5): 356-362. doi: 10.11858/gywlxb.2015.05.005

Citation:

GAO Ben-Zhou, HE Kai-Hua, CHEN Qi-Li, WANG Qing-Bo, WANG Xi-Cheng, WAN Miao, JI Guang-Fu. First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO₃[J]. Chinese Journal of High Pressure Physics, 2015, 29(5): 356-362. doi: 10.11858/gywlxb.2015.05.005

Citation:

GAO Ben-Zhou, HE Kai-Hua, CHEN Qi-Li, WANG Qing-Bo, WANG Xi-Cheng, WAN Miao, JI Guang-Fu. First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO₃[J]. Chinese Journal of High Pressure Physics, 2015, 29(5): 356-362. doi: 10.11858/gywlxb.2015.05.005

PDF( 4926 KB)

First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO₃

doi: 10.11858/gywlxb.2015.05.005

1.
Faculty of Maths and Physics, China University of Geosciences, Wuhan 430074, China
2.
National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621999, China

Received Date: 25 Jul 2013

Abstract

Abstract

By using the first principles method based on density functional theory, the physical properties of ferrous-bearing post-perovskite MgSiO₃ at high pressure were calculated.The results show that the high-spin state is conserved for ferrous irons from 0 to 160 GPa.The transition tendency from high-spin state to intermediate-spin or low-spin state at higher pressure was also presented.For those structures containing several Fe²⁺, from the comparison of total enthalpies and the mechanical stability criterion we can conclude that the ferrous irons tend to take the closest positions of Mg²⁺.Moreover, the seismic velocities at 120 GPa (pressure in D^〃 layer) were calculated.The calculations show that both the compressional waves (P-waves) and the shear waves (S-waves) decrease obviously with the increasing concentration of Fe²⁺.Remarkably, the transverse anisotropy of shear wave increases significantly.
- post-perovskite,
- MgSiO₃,
- D^〃 layer,
- spin,
- seismic velocity

FullText(HTML)

References(23)

References

[1]	Oganov A R, Ono S. Theoretical and experimental evidence for a post-perovskite phase of MgSiO₃ in Earth's D ″layer[J]. Nature, 2004, 430(6998): 445-448. doi: 10.1038/nature02701
[2]	Murakami M, Hirose K, Kawamura K, et al. Post-perovskite phase transition in MgSiO₃[J]. Science, 2004, 304(5672): 855-858. doi: 10.1126/science.1095932
[3]	Stackhouse S, Brodholt J P, Price G D. Elastic anisotropy of FeSiO₃ end-members of the perovskite and post-perovskite phases[J]. Geophys Res Lett, 2006, 33(1): L01304. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=df3513c8f5b503df9c5e418175f64752
[4]	Iitaka T, Hirose K, Kawamura K, et al. The elasticity of the MgSiO₃ post-perovskite phase in the Earth's lowermost mantle[J]. Nature, 2004, 430(6998): 442-445. doi: 10.1038/nature02702
[5]	Hsu H, Blaha P, Cococcioni M, et al. Spin-state crossover and hyperfine interactions of ferric iron in MgSiO₃ perovskite[J]. Phys Rev Lett, 2011, 106(11): 118501. doi: 10.1103/PhysRevLett.106.118501
[6]	Catalli K, Shim S H, Prakapenka V B, et al. Spin state of ferric iron in MgSiO₃ perovskite and its effect on elastic properties[J]. Earth Planet Sc Lett, 2010, 289(1): 68-75. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=31bf65eb3977df18dc00db3bdd2d990e
[7]	Hsu H, Yu Y G, Wentzcovitch R M. Spin crossover of iron in aluminous MgSiO₃ perovskite and post-perovskite[J]. Earth Planet Sc Lett, 2012, 359/360: 34-39. doi: 10.1016/j.epsl.2012.09.029
[8]	Jackson J M, Sturhahn W, Tschauner O, et al. Behavior of iron in(Mg, Fe)SiO₃ post-perovskite assemblages at Mbar pressures[J]. Geophys Res Lett, 2009, 36(10): L10301. doi: 10.1029/2009GL037815
[9]	Yamanaka T, Mao, W L, Mao H K, et al. New structure and spin state of iron-rich(Mg, Fe)SiO₃ post-perovskite[J]. J Phys: Conf Ser, 2010, 215(1): 012100. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=Open J-Gate000001623073
[10]	Caracas R, Cohen R E. Ferrous iron in post-perovskite from first-principles calculations[J]. Phys Earth Planet In, 2008, 168(3): 147-152. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=e7a8567f9d4837986fdceabd1eb0167b
[11]	Lin J F, Watson H, Vankó G, et al. Intermediate-spin ferrous iron in lowermost mantle post-perovskite and perovskite[J]. Nat Geosci, 2008, 1(10): 688-691. doi: 10.1038/ngeo310
[12]	Stackhouse S, Stixrude L, Karki B B. Thermal conductivity of periclase(MgO)from first principles[J]. Phys Rev Lett, 2010, 104(20): 208501. doi: 10.1103/PhysRevLett.104.208501
[13]	Suchiya J, Tsuchiya T, Wentzcovitch R M. Vibrational and thermodynamic properties of MgSiO₃ post-perovskite[J]. J Geophys Res: Solid Earth, 2005, 110(B2): B02204. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=5d41c738bcfc2ccee269077f146fb8fc
[14]	Stackhouse S, Brodholt J P, Dobson D P, et al. Electronic spin transitions and the seismic properties of ferrous iron-bearing MgSiO₃ post-perovskite[J]. Geophys Res Lett, 2006, 33(12): L12S03. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=3a56d8246d2ab6b3c7ee72174a963a1e
[15]	Auzende A L, Badro J, Ryerson F J, et al. Element partitioning between magnesium silicate perovskite and ferropericlase: New insights into bulk lower-mantle geochemistry[J]. Earth Planet Sc Lett, 2008, 269(1): 164-174. http://www.sciencedirect.com/science/article/pii/S0012821X08000964
[16]	Caracas R, Cohen R E. Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO₃-FeSiO₃-Al₂O₃ system and implications for the lowermost mantle[J]. Geophys Res Lett, 2005, 32(16): L16310. doi: 10.1029/2005GL023164
[17]	Hohenberg P, Kohn W. Inhomogeneous electron gas[J]. Phys Rev, 1964, 136(3B): B864. doi: 10.1103/PhysRev.136.B864
[18]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865-3868. doi: 10.1103/PhysRevLett.77.3865
[19]	Karki B B, Stixrude L, Wentzcovitch R M. High-pressure elastic properties of major materials of Earth's mantle from first principles[J]. Rev Geophys, 2001, 39(4): 507-534. doi: 10.1029/2000RG000088
[20]	Hsu H, Umemoto K, Blaha P, et al. Spin states and hyperfine interactions of iron in(Mg, Fe)SiO₃ perovskite under pressure[J]. Earth Planet Sc Lett, 2010, 294(1): 19-26. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=6683b03c71dd158d7c1650e029bab551
[21]	Tsuchiya T, Tsuchiya J, Umemoto K, et al. Elasticity of post-perovskite MgSiO₃[J]. Geophys Res Lett, 2004, 31(14): L14603. doi: 10.1029/2004GL020278
[22]	倪四道.超低速区研究进展与展望[J].中国科学技术大学学报, 2007, 37(8): 820-829. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=zgkxjsdxxb200708003 Ni S D. Review on studies of ultra low velocity zone[J]. Journal of University of Science and Technology of China, 2007, 37(8): 820-829. (in Chinese) http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=zgkxjsdxxb200708003
[23]	Musgrave M J P. Crystal Acoustics: Introduction to the Study of Elastic Waves and Vibrations in Crystals[M]. San Francisco, CA: Holden-Day, 1970.

Relative Articles

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(7) / Tables(2)

Get Citation

PDF

XML

Article Metrics

Article views(6775) PDF downloads(219)

First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO₃

doi: 10.11858/gywlxb.2015.05.005

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO3

doi: 10.11858/gywlxb.2015.05.005

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Export File

Citation

Format

Content

First-Principles Study of Spin State, Structure and Seismic Velocity of Ferrous-Bearing Post-Perovskite MgSiO₃