地幔辉云母中Ti和Cr掺入的机制和条件:原子模拟的结果

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2023-02-10 DOI:10.1007/s00269-023-01232-x
Aleksandra A. Bendeliani, Nikolay N. Eremin, Andrey V. Bobrov
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The calculation of thermodynamic mixing properties in the range of 1–7 GPa and 373–1573 K and the analysis of the structure geometry for the simulated solid solutions provided the following energy-preferred schemes of isomorphic substitution: <sup>VI</sup>(Mg<sup>2+</sup>) + 2<sup>IV</sup>(Si<sup>4+</sup>) = <sup>VI</sup>(Ti<sup>4+</sup>) + 2<sup>IV</sup>(Al<sup>3+</sup>) and <sup>VI</sup>(Mg<sup>2+</sup>) + 2<sup>IV</sup>(Al<sup>3+</sup>) = <sup>VI</sup>(□) + 2<sup>IV</sup>(Ti<sup>4+</sup>), <sup>VI</sup>(Mg<sup>2+</sup>) + <sup>IV</sup>(Si<sup>4+</sup>) = <sup>VI</sup>(Cr<sup>3+</sup>) + <sup>IV</sup>(Al<sup>3+</sup>), and 3<sup>VI</sup>(Mg<sup>2+</sup>) = <sup>VI</sup>(Al<sup>3+</sup>) + <sup>VI</sup>(Cr<sup>3+</sup>) + <sup>VI</sup>(□). It is shown the scheme 2<sup>VI</sup>(Mg<sup>2+</sup>) = <sup>VI</sup>(Ti<sup>4+</sup>) + <sup>VI</sup>(□) illustrating entrance of Ti with the formation of a vacancy is realized in the case of microconcentrations of Ti only. 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引用次数: 0

摘要

利用GULP (General Utility Lattice Program)软件,采用半经验方法对8种Ti4+和Cr3+杂质组分掺入云母的机理进行了建模。通过1 - 7gpa和373-1573 K范围内的热力学混合性质计算和模拟固溶体的几何结构分析,得出了以下能量优先的同构取代方案:VI(Mg2+) + 2IV(Si4+) = VI(Ti4+) + 2IV(Al3+)和VI(Mg2+) + 2IV(Al3+) = VI(□)+ 2IV(Ti4+)、VI(Mg2+) + IV(Si4+) = VI(Cr3+) + IV(Al3+)和3VI(Mg2+) = VI(Al3+) + VI(Cr3+) + VI(□)。结果表明,2VI(Mg2+) = VI(Ti4+) + VI(□)表明,只有在微量浓度的情况下,才实现了Ti的入口与空位的形成。高钛含量的积累与八面体空位的形成有关。这提供了Ti通过方案VI(Mg2+) + 2IV(Al3+) = VI(□)+ 2IV(Ti4+)和(Mg, Fe2+) + 2OH−= Ti4+ + 2O2−。结果表明,高Cr浓度(> 5.5 wt % Cr2O3)的掺入伴随着八面体空位数量的增加和二面体成分K(Al, Cr,□)2AlSi3O10(OH)2比例的增加。
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Mechanisms and conditions of Ti and Cr incorporation in mantle phlogopite: the results of atomistic simulation

Modeling of eight mechanisms for the incorporation of Ti4+ and Cr3+ impurity components into phlogopite was carried out by a semi-empirical method using the GULP (General Utility Lattice Program) software. The calculation of thermodynamic mixing properties in the range of 1–7 GPa and 373–1573 K and the analysis of the structure geometry for the simulated solid solutions provided the following energy-preferred schemes of isomorphic substitution: VI(Mg2+) + 2IV(Si4+) = VI(Ti4+) + 2IV(Al3+) and VI(Mg2+) + 2IV(Al3+) = VI(□) + 2IV(Ti4+), VI(Mg2+) + IV(Si4+) = VI(Cr3+) + IV(Al3+), and 3VI(Mg2+) = VI(Al3+) + VI(Cr3+) + VI(□). It is shown the scheme 2VI(Mg2+) = VI(Ti4+) + VI(□) illustrating entrance of Ti with the formation of a vacancy is realized in the case of microconcentrations of Ti only. Accumulation of high-Ti contents associates with the formation of a vacancy in the octahedral site. This provides incorporation of Ti via the schemes VI(Mg2+) + 2IV(Al3+) = VI(□) + 2IV(Ti4+) and (Mg, Fe2+) + 2OH = Ti4+  + 2O2− only. It is shown that incorporation of high-Cr concentrations (> 5.5 wt % Cr2O3) is accompanied by an increase in the number of vacancies in the octahedral site with an increase in the proportion of the dioctahedral component K(Al, Cr, □)2AlSi3O10(OH)2.

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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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