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Reply to "Comment on 'Understanding first order Raman spectra of boron carbides across the homogeneity range'"

Guido Roma 1, * Antoine Jay 2 Nathalie Vast 3 Olivier Hardouin Duparc 3 Gaelle Gutierrez 4 
* Corresponding author
2 LAAS-M3 - Équipe Modélisation Multi-niveaux des Matériaux
LAAS - Laboratoire d'analyse et d'architecture des systèmes
SRMP - Service de recherches de métallurgie physique : DEN/DMN/SRMP
Abstract : In response to Werheit's Comment, we first discuss the following three points: (i) Attribution of the Raman bands with the help of calculations based on the density functional perturbation theory (DFPT), (ii) similarity of the Raman spectrum of boron carbide to the Raman spectrum of α rhombohedral boron, and (iii) dependence of the experimental Raman spectrum on the frequency of the excitation laser. Central to the point at stake, we also present a Raman spectrum computed for the first time on a 405-atom unit-cell of boron carbide, where the simulation cell accounts for the substitutional disorder of the polar carbon atom in the six atomic positions that are equivalent in the trigonal symmetry.We thus obtain a theoretical spectrum whose agreement with experiment is unprecedented in boron carbide, all of the features being present, with however negligible intensities for the doublet at 270/320 cm-1. We argue that the doublet intensity seen in experiments is not purely vibrational ---as computed at mechanical equilibrium--- and that FT-Raman spectroscopy taken at 1.06 μm lacks the accuracy that is necessary to study vibrational modes of boron carbides.
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Submitted on : Monday, February 14, 2022 - 7:00:09 PM
Last modification on : Wednesday, June 1, 2022 - 4:13:50 AM
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Guido Roma, Antoine Jay, Nathalie Vast, Olivier Hardouin Duparc, Gaelle Gutierrez. Reply to "Comment on 'Understanding first order Raman spectra of boron carbides across the homogeneity range'". Physical Review Materials, American Physical Society, 2022, 6 (1), pp.016602. ⟨10.1103/PhysRevMaterials.6.016602⟩. ⟨cea-03573786⟩



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