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论文类型： 期刊论文

发表时间： 2009-09-01

发表刊物： PHYSICS OF THE EARTH AND PLANETARY INTERIORS

收录刊物： EI、SCIE、Scopus

卷号： 176

期号： 1-2

页面范围： 89-97

ISSN号： 0031-9201

关键字： Forsterite; Hydrous; Elastic properties; First-principles

摘要： Elastic and electronic properties of anhydrous (Mg(2)SiO(4)) and hydrous forsterite crystals with 3.2 wt% (Mg(1.75)H(0.5)SiO(4)) and 1.6wt% water (Mg(1.875)H(0.25)SiO(4)) under high pressure were investigated using first-principle calculations within local density approximation. Different hydrogen locations around the Mg cation vacancy (as structurally bound OH) have been compared in terms of total energy and elastic properties. Comparison of the anhydrous and hydrous forsterite crystals shows that hydration reduces the mass density, elastic moduli, and sound velocities. Adding 3.2 wt% and 1.6 wt% water leads to reductions of compressional and shear wave velocities (V(P) and V(S)) of forsterite by 3.1-7.1% and 3.6-9.7%, and by 2.4-4.1% and 3.3-6.6% at pressures from 0 to 14 GPa, respectively. The reduction of sound velocity of hydrous forsterite decreases with water content. This may be the main reason for formation of the low velocity zones in the Earth mantle. However, substitution of hydrogen with Mg cation in forsterite has little effect on its electronic state. The band gap of hydrous forsterite crystals is comparable to the gap of anhydrous one and slightly increases with increasing pressure. (C) 2009 Elsevier B.V. All rights reserved.