Compressional behavior of the aragonite-structure carbonates to 6 GPa

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2023-04-05 DOI:10.1007/s00269-023-01237-6
Isaac Vidal-Daza, Antonio Sánchez-Navas, Alfonso Hernández-Laguna
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Abstract

The behaviors of aragonite (CaCO\(_3\)), strontianite (SrCO\(_3\)), cerussite (PbCO\(_3\)), and witherite (BaCO\(_3\)) at increasing pressure have been studied up to 6 GPa using density functional theory with plane waves. A parallelism of the orthorhombic carbonates with the closed-packed AsNi structure is considered in our analysis, being the CO\(_3^{2-}\) groups not centered in the interstice of the octahedron. The decomposition of the unit-cell volume into atomic contributions using the Quantum Theory of Atoms in Molecules has allowed the analysis of the bulk modulus in atomic contributions. The bulk, axes, interatomic distances, and atomic compressibilities are calculated. The largest compression is on the c crystallographic axis, and the c linear modulus has a linear function with the mineral bulk modulus (\(K_0\)). Many of the interatomic distances moduli of the alkaline earth (AE) carbonates show linear functions with the bulk modulus; however, the whole series (including cerussite) only gives linear functions when \(K_0\) is related either with the CC distances modulus or the modulus of the distances of the C to the faces of the octahedron perpendicular to c. These last distances are the projections of the Metal–Oxygen (MO) distances to the center of the octahedron. \(K_{0AE}\) carbonates also show linear functions with the atomic moduli of their cations. However, the whole series show a linear relation with the atomic modulus of C atoms. Therefore, the whole series highlight the importance of the C atoms and their interactions in the mechanism of compression of the orthorhombic carbonate series.

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文石结构碳酸盐在6gpa下的压缩行为
利用平面波密度泛函理论研究了文石(CaCO \(_3\))、锶矿(SrCO \(_3\))、铜矿(PbCO \(_3\))和辉石(BaCO \(_3\))在6 GPa压力下的行为。在我们的分析中考虑了正交碳酸盐与封闭堆积的AsNi结构的平行性,即CO \(_3^{2-}\)基团不在八面体的间隙中。利用分子中原子的量子理论将单元胞体积分解为原子贡献,可以分析原子贡献中的体积模量。计算了体积、轴、原子间距离和原子可压缩性。最大压缩发生在c晶轴上,c线性模量与矿物体积模量成线性函数关系(\(K_0\))。碱土碳酸盐的许多原子间距离模量与体积模量呈线性关系;然而,当\(K_0\)与碳原子距离模量或碳原子与垂直于碳原子的八面体的面之间的距离模量有关时,整个系列(包括铈)只给出线性函数。这些最后的距离是金属-氧(MO)到八面体中心的距离的投影。\(K_{0AE}\)碳酸盐也表现出与其阳离子的原子模量的线性函数。但整个级数与C原子的原子模量呈线性关系。因此,整个系列突出了C原子及其相互作用在正方晶碳酸盐系列压缩机制中的重要性。
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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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