Ab initio study of the electronic structure and elastic properties of Al5C3N |
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| Authors: | Xu Xue-Wen Hu Long Yu Xiao Lu Zun-Ming Fan Ying frameLi Yang-Xian and Tang Cheng-Chun |
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| Institution: | School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China |
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| Abstract: | We investigate the electronic structure, chemical bonding and elastic properties of the hexagonal aluminum carbonitride, Al5C3N, by ab initio calculations. Al5C3N is a semiconductor with a narrow indirect gap of 0.81 eV. The valence bands below the Fermi level (EF) originate from the hybridized Al p-C p and Al p-N p states. The calculated bulk and Young's moduli are 201 GPa and 292 GPa, which are slightly lower than those of Ti3SiC2. The values of the bulk-to-shear-modulus and bulk-modulus-to-c44 are 1.73 and 1.97, respectively, which are higher than those of Ti2AlC and Ti2AlN, indicating that Al5C3N is a ductile ceramic. |
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| Keywords: | electronic structure chemical bonding elastic properties ductility |
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