Details

Autor(en) / Beteiligte

• Zhang, Chuan-Yu
• Wang, Xu-Ben
• Zhao, Xiao-Feng
• Chen, Xing-Run
• Yu, You
• Tian, Xiao-Feng

Titel

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

Ist Teil von

• Chinese physics B, 2017-12, Vol.26 (12)

Ort / Verlag

Chinese Physical Society and IOP Publishing Ltd

Erscheinungsjahr

2017

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The structures, elasticities, sound velocities, and electronic properties of anhydrous and hydrous fayalite (Fe2SiO4 and Fe1.75H0.5SiO4) 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 Fe1.75H0.5SiO4 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.