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Journal article
Heat Capacity and Anisotropic Thermal Conductivity in Cr2AlC Single Crystals at High Temperature
Journal of physical chemistry. C, v 124(43), pp 24017-24028
29 Oct 2020
Abstract
The temperature dependences of both heat capacity and thermal conductivity in nanolamellar Cr2AlC single crystals are measured using modulated photothermal radiometry and compared to first-principles calculations. The electronic contribution to the thermal conductivity of Cr2AlC single crystals is computed ab initio by determining the electronic transport coefficients using density functional theory and by solving the Bloch-Boltzmann transport equation with a temperature-dependent relaxation time. The lattice thermal conductivity is predicted by going beyond the quasi-harmonic approximation and considering renormalized second- and third-order force constant matrices, with anharmonic three-phonon scattering, isotopic scattering, and scattering by carbon vacancies. Isotopic scattering does not modify the lattice thermal conductivity. In contrast, even a small concentration of carbon vacancies induces a substantial decrease of the in-plane lattice thermal conductivity. The anisotropy measured in the thermal conductivity, with a ratio of similar to 2 over the whole temperature range, is confirmed theoretically. This anisotropy seems to mainly arise from lattice contributions. A similar anisotropy is expected for other MAX phases with identical layered structures.
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Details
- Title
- Heat Capacity and Anisotropic Thermal Conductivity in Cr2AlC Single Crystals at High Temperature
- Creators
- A. Champagne - Université Catholique de LouvainJ-L Battaglia - University of BordeauxT. Ouisse - Grenoble Alpes UniversityF. Ricci - Université Catholique de LouvainA. Kusiak - University of BordeauxC. Pradere - University of BordeauxNatu - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAA. Dewandre - European Theoretical Spectroscopy FacilityM. J. Verstraete - European Theoretical Spectroscopy FacilityM. W. Barsoum - Drexel UniversityJ-C Charlier - Université Catholique de Louvain
- Publication Details
- Journal of physical chemistry. C, v 124(43), pp 24017-24028
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 12
- Grant note
- 785219; 881603 / European Union; European Commission 16/21-077 / Federation Wallonie-Bruxelles through the Action de Recherche Concertee (ARC) Chair of Excellence Program of the Nanosciences Foundation (Universite Grenoble-Alpes Foundation) - EU Flag-ETA JTC T.1077.15-1/7 / Belgium FNRS; Fonds de la Recherche Scientifique - FNRS ANR-18-CE09-0041; Flag-ERA JTC 2017 / "Agence Nationale de la Recherche"; French National Research Agency (ANR); European Commission 2.5020.11 / UCLouvain (CISM) - Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000587720300060
- Scopus ID
- 2-s2.0-85096055791
- Other Identifier
- 991019167624104721
InCites Highlights
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology