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Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure
Geng, Ming1,2; Jonsson, Hannes3,4
2019-01-21
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号21期号:3页码:1009-1013
摘要Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.
DOI10.1039/c8cp06702c
资助者National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences
关键词[WOS]TOTAL-ENERGY CALCULATIONS ; MGSIO3 PEROVSKITE ; HIGH-PRESSURE ; PHASE-TRANSFORMATIONS ; MOLECULAR-DYNAMICS ; TEMPERATURE ; MANTLE ; STRENGTH
语种英语
资助项目National Science Foundation of China[41503060] ; National Science Foundation of China[41590620] ; Strategic Priority Research Program (B) of Chinese Academy of Sciences[XDB18000000] ; Strategic Priority Research Program (B) of Chinese Academy of Sciences[XDB10020301]
资助者National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000456147000003
出版者ROYAL SOC CHEMISTRY
引用统计
文献类型期刊论文
条目标识符http://ir.iggcas.ac.cn/handle/132A11/90209
专题地球与行星物理院重点实验室
通讯作者Geng, Ming
作者单位1.Chinese Acad Sci, Key Lab Earth & Planetary Phys, Inst Geol & Geophys, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Earth Sci, Beijing, Peoples R China
3.Univ Iceland, Fac Phys Sci, IS-107 Reykjavik, Iceland
4.Tech Univ Denmark, Dept Energy Convers & Storage, DK-2800 Lyngby, Denmark
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Geng, Ming,Jonsson, Hannes. Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(3):1009-1013.
APA Geng, Ming,&Jonsson, Hannes.(2019).Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(3),1009-1013.
MLA Geng, Ming,et al."Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.3(2019):1009-1013.
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