Raman investigations and ab initio calculations of natural diamond-lonsdaleite originating from New Caledonia
| العنوان: | Raman investigations and ab initio calculations of natural diamond-lonsdaleite originating from New Caledonia |
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| المؤلفون: | Yassine El Mendili, Beate Orberger, Daniel Chateigner, Jean-François Bardeau, Stéphanie Gascoin, Sébastien Petit |
| المساهمون: | Laboratoire de recherche de l'ESITC, École Supérieure d'ingénieurs des Travaux de la Construction (ESITC Caen), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Géosciences Paris Saclay (GEOPS), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut des Molécules et Matériaux du Mans (IMMM), Le Mans Université (UM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| المصدر: | Chemical Physics Chemical Physics, 2022, 559, pp.111541. ⟨10.1016/j.chemphys.2022.111541⟩ |
| بيانات النشر: | Elsevier BV, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Ab initio calculation, [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry, Elastic properties, General Physics and Astronomy, Micro-Raman spectroscopy, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Lonsdaleite, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, Physical and Theoretical Chemistry, Electronic band structure, Vibrational properties |
| الوصف: | International audience; Here, we report the first occurrence so far of cubic diamond and lonsdaleite in a siliceous breccia hosted in nickel laterite from the Tiébaghi mine, New Caledonia. Diamond and lonsdaleite polytype occurred as minerals in surficial formed siliceous rocks. The vibrational properties and the calculated elastic properties and electronic band structure of 3C-diamond and lonsdaleite were studied by micro-Raman spectroscopy and ab initio calculation. Our measured Raman spectra demonstrate the coexistence of cubic diamond and lonsdaleite based on the correlation between ab initio calculation and experimental results. We showed that the position of the single Raman vibration mode for cubic diamond corresponds to the first order scattering of F2g symmetry at 1332 cm−1. For lonsdaleite, the ab initio calculations predict three fundamental vibrational modes: 1207 cm−1 (E2g), 1307 cm−1 (A1g), and 1330 cm−1 (E1g). The calculated indirect bandgaps of 3C-diamond and lonsdaleite at room temperature are 5.7 eV and 5.2 eV, respectively. The elastic anisotropy calculations show that lonsdaleite has the greatest shear modulus, bulk modulus and young’s modulus compared to cubic diamond, which indicates a high degree of hardness of this hexagonal structure of diamond. |
| تدمد: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2022.111541 |
| DOI: | 10.1016/j.chemphys.2022.111541⟩ |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a456f407605bd69c4c161abb7e8a63f4 https://doi.org/10.1016/j.chemphys.2022.111541 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....a456f407605bd69c4c161abb7e8a63f4 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 03010104 |
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| DOI: | 10.1016/j.chemphys.2022.111541 |