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

doi:10.1088/1674-1056/27/4/047402

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 (V_p) and shear wave velocity (V_s) 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.

Keywords: structural and elastic properties phase B silicates high pressure first principles simulation

Received: 08 December 2017
Revised: 13 January 2018
Accepted manuscript online:

PACS:	74.25.nd	(Raman and optical spectroscopy)
	63.20.dk	(First-principles theory)
	62.50.-p	(High-pressure effects in solids and liquids)

Fund: 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).

Corresponding Authors: Lei Liu
E-mail: liulei@cea-ies.ac.cn

Cite this article:

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) The structure and elasticity of phase B silicates under high pressure by first principles simulation 2018 Chin. Phys. B 27 047402

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

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