中国物理B ›› 2018, Vol. 27 ›› Issue (4): 47402-047402.doi: 10.1088/1674-1056/27/4/047402

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

The structure and elasticity of phase B silicates under high pressure by first principles simulation

Lei Liu(刘雷), Li Yi(易丽), Hong Liu(刘红), Ying Li(李营), Chun-Qiang Zhuang(庄春强), Long-Xing Yang(杨龙星), Gui-Ping Liu(刘桂平)   

  1. 1. Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
    2. National Key Laboratory of Shock Wave and Detonation Physics, Mianyang 621000, China;
    3. Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China
  • 收稿日期:2017-12-08 修回日期:2018-01-13 出版日期:2018-04-05 发布日期:2018-04-05
  • 通讯作者: Lei Liu E-mail:liulei@cea-ies.ac.cn
  • 基金资助:
    Project supported by the Science Fund from the Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration (Grant No. 2016IES010104) and the National Natural Science Foundation of China (Grant Nos. 41174071, 41273073, 41373060, and 41573121).

The structure and elasticity of phase B silicates under high pressure by first principles simulation

Lei Liu(刘雷)1,2, Li Yi(易丽)1, Hong Liu(刘红)1, Ying Li(李营)1,2, Chun-Qiang Zhuang(庄春强)3, Long-Xing Yang(杨龙星)1, Gui-Ping Liu(刘桂平)1   

  1. 1. Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
    2. National Key Laboratory of Shock Wave and Detonation Physics, Mianyang 621000, China;
    3. Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China
  • Received:2017-12-08 Revised:2018-01-13 Online:2018-04-05 Published:2018-04-05
  • Contact: Lei Liu E-mail:liulei@cea-ies.ac.cn
  • Supported by:
    Project supported by the Science Fund from the Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration (Grant No. 2016IES010104) and the National Natural Science Foundation of China (Grant Nos. 41174071, 41273073, 41373060, and 41573121).

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摘要： The structures and elasticities of phase B silicates with different water and iron (Fe) content are obtained by first-principles simulation to understand the effects of water and Fe on their properties under high pressure. The lattice constants a and b decrease with increasing water content. On the contrary, c increases with increasing water content. On the other hand, the b and c decrease with increasing Fe content while a increases with increasing Fe content. The decrease of M (metal)-O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range. The density, bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content. The compressional wave velocity (Vp) and shear wave velocity (Vs) of phase B decrease with increasing water and Fe content. The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.

关键词: structural and elastic properties, phase B silicates, high pressure, first principles simulation

Abstract: The structures and elasticities of phase B silicates with different water and iron (Fe) content are obtained by first-principles simulation to understand the effects of water and Fe on their properties under high pressure. The lattice constants a and b decrease with increasing water content. On the contrary, c increases with increasing water content. On the other hand, the b and c decrease with increasing Fe content while a increases with increasing Fe content. The decrease of M (metal)-O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range. The density, bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content. The compressional wave velocity (Vp) and shear wave velocity (Vs) of phase B decrease with increasing water and Fe content. The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.

Key words: structural and elastic properties, phase B silicates, high pressure, first principles simulation

中图分类号:  (Raman and optical spectroscopy)

  • 74.25.nd
63.20.dk (First-principles theory) 62.50.-p (High-pressure effects in solids and liquids)