Crystal–melt interfaces in Mg2SiO4 at high pressure: structural and energetics insights from first-principles simulations

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2023-10-09 DOI:10.1007/s00269-023-01256-3
Bijaya B. Karki, Dipta B. Ghosh, Jianwei Wang, Shun-ichiro Karato
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Abstract

The interplay between crystal–melt and grain boundary interfaces in partially melted polycrystalline aggregates controls many physical properties of mantle rocks. To understand this process at the fundamental level requires improved knowledge about the interfacial structures and energetics. Here, we report the results of first-principles molecular dynamics simulations of two grain boundaries of (0l1)/[100] type for tilt angles of 30.4° and 49.6° and the corresponding solid–liquid interfaces in Mg2SiO4 forsterite at the conditions of the upper mantle. Our analysis of the simulated position time series shows that structural distortions at the solid–liquid interfacial region are stronger than intergranular interfacial distortions. The calculated formation enthalpy of the solid–solid interfaces increases nearly linearly from 1.0 to 1.4 J/m2 for the 30.4° tilt and from 0.8 to 1.0 J/m2 for the 49.6° tilt with pressure from 0 to 16 GPa at 1500 K, being consistent with the experimental data. The solid–liquid interfacial enthalpy takes comparable values in the range 0.9 to 1.5 J/m2 over similar pressure interval. The dihedral angle of the forsterite–melt system estimated using these interfacial enthalpies takes values in the range of 67° to 146°, showing a decreasing trend with pressure. The predicted dihedral angle is found to be generally larger than the measured data for silicate systems, probably caused by compositional differences between the simulation and the measurements.

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高压下Mg2SiO4晶体-熔体界面:来自第一性原理模拟的结构和能量学见解
部分熔融多晶聚集体中晶体熔体与晶界界面的相互作用控制着地幔岩石的许多物理性质。要在基本层面上理解这一过程,需要提高对界面结构和能量学的认识。本文报道了上地幔条件下Mg2SiO4 forsterite中(0l1)/[100]型两种晶界(倾角分别为30.4°和49.6°)和固液界面的第一性原理分子动力学模拟结果。我们对模拟位置时间序列的分析表明,固液界面区域的结构畸变比晶间界面畸变更强。在1500 K压力下,当压力从0 ~ 16 GPa时,计算得到的固-固界面形成焓在30.4°倾斜时从1.0 ~ 1.4 J/m2增加到49.6°倾斜时从0.8 ~ 1.0 J/m2增加到1.0 J/m2,与实验数据一致。在相似的压力区间内,固液界面焓值为0.9 ~ 1.5 J/m2。利用这些界面焓值估算的熔体体系的二面角在67°~ 146°之间,随压力的增大呈减小趋势。预测的二面角普遍大于硅酸盐体系的实测数据,这可能是由于模拟和实测之间的成分差异造成的。
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来源期刊
Physics and Chemistry of Minerals
Physics and Chemistry of Minerals 地学-材料科学:综合
CiteScore
2.90
自引率
14.30%
发文量
43
审稿时长
3 months
期刊介绍: Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)
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