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赵纪军
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教授   博士生导师   硕士生导师

任职 : 三束材料改性教育部重点实验室主任

性别: 男

毕业院校: 南京大学

学位: 博士

所在单位: 物理学院

学科: 凝聚态物理

电子邮箱: zhaojj@dlut.edu.cn

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First-principles study of the effect of water on the phase transitions in Mg2SiO4 forsterite

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论文类型: 期刊论文

发表时间: 2010-06-01

发表刊物: International-Union-of-Crystallography Meeting on Advanced Crystallography at High Pressure

收录刊物: SCIE、EI、CPCI-S

卷号: 30

期号: 2

页面范围: 318-324

ISSN号: 0895-7959

关键字: first-principles; Mg2SiO4; phase transition; water

摘要: First-principles calculations on the phase transitions in Mg2SiO4 forsterite have been performed using density functional theory and generalized gradient approximation (GGA) implemented in the Vienna Ab-initio Simulation Package code. The effect of water incorporation was simulated by considering Mg2SiO4 crystals of three different structural phases with water contents of 0, 1.65, and 3.3wt.%. The theoretical K0 calculated from computed P-V curves reproduces the experimental results well. After an empirical correction to take into account the overestimation of pressure by GGA calculations, the transition pressures in anhydrous Mg2SiO4 crystals are consistent with experimental results. As water content increases, the - phase boundary shifts towards lower pressure, while the - phase boundary towards higher pressure. Thus, the existence of water can persistently expand the region of the phase. Further analyses reveal that the density discontinuities caused by - and - phase transitions also vary inversely with water content.

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