First-principles calculations of structure and elasticity of hydrous fayalite under high pressure

doi:10.1088/1674-1056/26/12/126103

Abstract The structures, elasticities, sound velocities, and electronic properties of anhydrous and hydrous fayalite (Fe₂SiO₄ and Fe_1.75H_0.5SiO₄) under high pressure have been investigated by means of the density functional theory within the generalized gradient approximation (GGA) with the on-site Coulomb energy being taken into account (GGA+U). The optimized results show that H atoms prefer to substitute Fe atoms in the Fe1 site. Compared with the anhydrous fayalite Fe₂SiO₄, the mass density, elastic moduli, and sound velocities of Fe_1.75H_0.5SiO₄ slightly decrease. According to our data, adding 2.3 wt% water into fayalite leads to reductions of compressional and shear wave velocities (V_P and V_S) by 3.4%-7.5% and 0.3%-3.4% at pressures from 0 GPa to 25 GPa, respectively, which are basically in agreement with the 2%-5% reductions of sound velocity obtained by the experimental measurement in the low velocity zones (LVZ). Based on the electronic structure, the valence and conduction bands are slightly broader for hydrous fayalite. However, hydrous fayalite keeps the insulation characteristics under the pressures up to 30 GPa, which indicates that hydration has little effect on its electronic structure.

Keywords: hydrous fayalite first-principles theory crystal structure elasticity

Received: 14 June 2017
Revised: 11 September 2017
Accepted manuscript online:

PACS:	61.82.Ms	(Insulators)
	63.20.dk	(First-principles theory)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	91.60.Ba	(Elasticity, fracture, and flow)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11404042 and 11604029), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20135122120010), and the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University (Grant No. JSWL2015KFZ02).

Corresponding Authors: Chuan-Yu Zhang
E-mail: zhangchuanyu10@cdut.cn

Cite this article:

Chuan-Yu Zhang(张传瑜), Xu-Ben Wang(王绪本), Xiao-Feng Zhao(赵晓凤), Xing-Run Chen(陈星润), You Yu(虞游), Xiao-Feng Tian(田晓峰) First-principles calculations of structure and elasticity of hydrous fayalite under high pressure 2017 Chin. Phys. B 26 126103

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First-principles calculations of structure and elasticity of hydrous fayalite under high pressure

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