Ab initio study of the electronic structure and elastic properties of Al5C3N

doi:10.1088/1674-1056/20/12/126201

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 (E_F) 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.

Keywords: electronic structure chemical bonding elastic properties ductility

Received: 04 March 2011
Revised: 22 July 2011
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	62.20.-x	(Mechanical properties of solids)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10974041) and the Key Project of Science and Technology for Colleges in Hebei Province, China (Grant No. ZD2010120).

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Xu Xue-Wen(徐学文), Hu Long(胡龙), Yu Xiao(宇霄), Lu Zun-Ming(卢遵铭), Fan Ying(范英), frameLi Yang-Xian(李养贤), and Tang Cheng-Chun(唐成春) Ab initio study of the electronic structure and elastic properties of Al₅C₃N 2011 Chin. Phys. B 20 126201

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Ab initio study of the electronic structure and elastic properties of Al₅C₃N

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