{"title":"掺杂 Fe3+、Cr3+ 和 Al3+ 的芒硝中 OH 缺陷的理论红外特征","authors":"Etienne Balan, Jannick Ingrin","doi":"10.1007/s00269-024-01289-2","DOIUrl":null,"url":null,"abstract":"<div><p>The infrared spectroscopic properties of selected defects involving one proton and one nearby M<sup>3+</sup> (M = Al, Cr, Fe) substitution in orthoenstatite are investigated by first-principles calculations. Based on the theoretical results, the absorption bands experimentally observed on synthetic samples with high crystalline quality and low doping levels can be assigned to specific defect configurations. Most of them correspond to Mg vacancies at M2 sites locally compensated by one proton and one M<sup>3+</sup> cation at a nearby M1 site. This confirms that the M<sup>3+</sup> + H<sup>+</sup> = 2 Mg<sup>2+</sup> exchange mechanism is the dominant hydrogen incorporation mechanism at the lowest concentration levels in doped enstatite. At higher concentration levels, more complex incorporation mechanisms could become dominant in Al-bearing samples.</p></div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 3","pages":""},"PeriodicalIF":1.2000,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical infrared signature of OH defects in Fe3+, Cr3+ and Al3+-doped enstatite\",\"authors\":\"Etienne Balan, Jannick Ingrin\",\"doi\":\"10.1007/s00269-024-01289-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The infrared spectroscopic properties of selected defects involving one proton and one nearby M<sup>3+</sup> (M = Al, Cr, Fe) substitution in orthoenstatite are investigated by first-principles calculations. Based on the theoretical results, the absorption bands experimentally observed on synthetic samples with high crystalline quality and low doping levels can be assigned to specific defect configurations. Most of them correspond to Mg vacancies at M2 sites locally compensated by one proton and one M<sup>3+</sup> cation at a nearby M1 site. This confirms that the M<sup>3+</sup> + H<sup>+</sup> = 2 Mg<sup>2+</sup> exchange mechanism is the dominant hydrogen incorporation mechanism at the lowest concentration levels in doped enstatite. At higher concentration levels, more complex incorporation mechanisms could become dominant in Al-bearing samples.</p></div>\",\"PeriodicalId\":20132,\"journal\":{\"name\":\"Physics and Chemistry of Minerals\",\"volume\":\"51 3\",\"pages\":\"\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-07-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics and Chemistry of Minerals\",\"FirstCategoryId\":\"89\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s00269-024-01289-2\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics and Chemistry of Minerals","FirstCategoryId":"89","ListUrlMain":"https://link.springer.com/article/10.1007/s00269-024-01289-2","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}
Theoretical infrared signature of OH defects in Fe3+, Cr3+ and Al3+-doped enstatite
The infrared spectroscopic properties of selected defects involving one proton and one nearby M3+ (M = Al, Cr, Fe) substitution in orthoenstatite are investigated by first-principles calculations. Based on the theoretical results, the absorption bands experimentally observed on synthetic samples with high crystalline quality and low doping levels can be assigned to specific defect configurations. Most of them correspond to Mg vacancies at M2 sites locally compensated by one proton and one M3+ cation at a nearby M1 site. This confirms that the M3+ + H+ = 2 Mg2+ exchange mechanism is the dominant hydrogen incorporation mechanism at the lowest concentration levels in doped enstatite. At higher concentration levels, more complex incorporation mechanisms could become dominant in Al-bearing samples.
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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