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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 126201-126201.doi: 10.1088/1674-1056/20/12/126201

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

徐学文, 胡龙, 宇霄, 卢遵铭, 范英, 李养贤, 唐成春

School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China

收稿日期:2011-03-04 修回日期:2011-07-22 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
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).

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

Xu Xue-Wen(徐学文), Hu Long(胡龙), Yu Xiao(宇霄), Lu Zun-Ming(卢遵铭), Fan Ying(范英), Li Yang-Xian(李养贤), and Tang Cheng-Chun(唐成春)^†

School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China

Received:2011-03-04 Revised:2011-07-22 Online:2011-12-15 Published:2011-12-15
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: electronic structure, chemical bonding, elastic properties, ductility

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.

Key words: electronic structure, chemical bonding, elastic properties, ductility

中图分类号: (Elastic moduli)

62.20.de

62.20.-x (Mechanical properties of solids) 71.20.-b (Electron density of states and band structure of crystalline solids)

徐学文, 胡龙, 宇霄, 卢遵铭, 范英, 李养贤, 唐成春. Ab initio study of the electronic structure and elastic properties of Al₅C₃N[J]. 中国物理B, 2011, 20(12): 126201-126201.

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[J]. Chin. Phys. B, 2011, 20(12): 126201-126201.

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

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

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