Isaac Vidal-Daza, Antonio Sánchez-Navas, Alfonso Hernández-Laguna
{"title":"Compressional behavior of the aragonite-structure carbonates to 6 GPa","authors":"Isaac Vidal-Daza, Antonio Sánchez-Navas, Alfonso Hernández-Laguna","doi":"10.1007/s00269-023-01237-6","DOIUrl":null,"url":null,"abstract":"<div><p>The behaviors of aragonite (CaCO<span>\\(_3\\)</span>), strontianite (SrCO<span>\\(_3\\)</span>), cerussite (PbCO<span>\\(_3\\)</span>), and witherite (BaCO<span>\\(_3\\)</span>) 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<span>\\(_3^{2-}\\)</span> 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 <i>c</i> crystallographic axis, and the <i>c</i> linear modulus has a linear function with the mineral bulk modulus (<span>\\(K_0\\)</span>). 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 <span>\\(K_0\\)</span> is related either with the <i>CC</i> distances modulus or the modulus of the distances of the <i>C</i> to the faces of the octahedron perpendicular to <i>c</i>. These last distances are the projections of the Metal–Oxygen (MO) distances to the center of the octahedron. <span>\\(K_{0AE}\\)</span> 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 <i>C</i> atoms. Therefore, the whole series highlight the importance of the <i>C</i> atoms and their interactions in the mechanism of compression of the orthorhombic carbonate series.</p></div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00269-023-01237-6.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics and Chemistry of Minerals","FirstCategoryId":"89","ListUrlMain":"https://link.springer.com/article/10.1007/s00269-023-01237-6","RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
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)