2M1 phlogopite–muscovite series minerals at increasing pressure to 9 GPa. I Atomic volumes and compressibilities

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
Alfonso Hernández-Laguna, Isaac Vidal-Daza, Antonio Sánchez-Navas, Claro Ignacio Sainz-Díaz
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Abstract

Muscovite (Ms) and phlogopite (Phl) series mineral is studied in the 2M1 polytype and modeled by the substitution of three Mg2+ cations in the three octahedral sites of Phl [KMg3(Si3Al)O10(OH)2] by two Al3+ and one vacancy, increasing the substitution up to reach the Ms [KAl2□(Si3Al)O10(OH)2]. The series was computationally examined at DFT using Quantum ESPRESSO, as a function of pressure from − 3 to 9 GPa. Crystal structure is calculated, and cell parameters, and geometry of atomic groups agree with experimental values. OH in the Mg2+ octahedrons are approximately perpendicular to the (001) plane, meanwhile when they are in Al3+, octahedral groups are approximately parallel to this plane. From Quantum Theory of Atoms in Molecules, the atomic basins are calculated as a function of the pressure, K+ and basal O show the largest volumes. The bulk excess volume (Vxs) and the excess atomic volumes are analyzed as a function of the composition and the pressure. K+, basal and apical O Vxs show a behavior similar to the bulk Vxs as a function of the composition, keeping qualitatively this behavior as a function of pressure; substituent atoms do not show a Vxs behavior similar to the bulk and their effect consequently is mostly translated to atoms in the interlayer space. Atomic compressibilities are also calculated. Atomic compressibilities are separated in the different sheets of the crystal cell. Atomic moduli of K and basal O are the lowest and the ones behaving as the bulk modulus of the series. The atomic bulk modulus of the H’s is different depending of their position with respect to the (001) plane.

Abstract Image

2M1辉云母-白云母系列矿物,加压至9gpa。原子体积和可压缩性
在2M1多型中研究了白云母(Ms)和绿云母(Phl)系列矿物,并通过在Phl [KMg3(Si3Al)O10(OH)2]的三个八面体位置上用两个Al3+和一个空位取代三个Mg2+阳离子来模拟,从而增加取代量,达到Ms [KAl2□(Si3Al)O10(OH)2]。使用Quantum ESPRESSO在DFT下对该系列进行了计算检验,作为压力从- 3到9 GPa的函数。计算了晶体结构,胞体参数和原子群的几何形状与实验值一致。Mg2+八面体中的OH近似垂直于(001)平面,而Al3+八面体中的OH近似平行于(001)平面。根据分子中原子的量子理论,原子盆作为压力的函数计算,K+和基氧显示出最大的体积。分析了超体积(vx)和超原子体积作为组分和压力的函数。K+、基底和根尖的ovxs表现出与体Vxs相似的行为,作为组分的函数,定性地保持了这种行为作为压力的函数;取代原子不表现出类似体的vx行为,因此它们的作用主要转化为层间空间的原子。还计算了原子的可压缩性。原子可压缩性在晶体单元的不同薄片中被分离。K和基氧的原子模量是最低的,表现为该系列的体积模量。H的原子体积模量是不同的,这取决于它们相对于(001)平面的位置。
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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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