| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First-principles Prediction for Mechanical and Optical Properties of Al3BC3 |
| QIU Ping-Yi** |
College of Mathematics and Physics, Shijiazhuang University of Economics, Shijiazhuang 050031
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| Cite this article: |
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QIU Ping-Yi 2014 Chin. Phys. Lett. 31 066201 |
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Abstract Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al3BC3. The calculated structural parameters of Al3BC3 are in agreement with the experimental results. Electronic structure calculations indicate that Al3BC3 has a larger indirect band gap. Based on the first-principles model of intrinsic hardness, the theoretical hardness of Al3BC3 is calculated to be 14.7 GPa, indicating a potential hard material. The analyses of electronic structure, charge density distribution and Mulliken overlap population provide further understanding of the hardness and C–B bonding properties of Al3BC3.
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Published: 26 May 2014
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| PACS: |
62.20.Qp
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(Friction, tribology, and hardness)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.10.-w
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(Theories and models of many-electron systems)
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[1] Hillebrecht H and Meyer F D 1996 Angew. Chem. Int. Ed. Engl. 35 2499
[2] Jiang C and Srinivasan S G 2013 Nature 496 339
[3] Wang J Y, Zhou Y C, Liao T and Lin Z J 2006 Appl. Phys. Lett. 89 021917
[4] Lee S H 2010 J. Eur. Ceram. Soc. 30 1015
[5] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Krystallogr. 220
[6] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[7] Vanderbilt D 1990 Phys. Rev. B 41 7892
[8] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[9] Mulliken R S 1955 J. Chem. Phys. 23 1833
[10] Refson K, Clark S J and Tulip P R 2006 Phys. Rev. B 73 155114
[11] Gao F M, Xu R and Liu K 2005 Phys. Rev. B 71 052103
[12] Gao F M 2004 Phys. Rev. B 69 094113
[13] Gao F M, Hou L and He Y H 2004 J. Phys. Chem. B 108 13069
[14] Gao F M 2004 Phys. Rev. B 69 094113
[15] Tse J S, Klug D D and Gao F 2006 Phys. Rev. B 73 140102
[16] Gou H Y, Hou L, Zhang J W, Li H, Sun G F and Gao F M 2006 Appl. Phys. Lett. 88 221904
[17] Gao F M 2006 Phys. Rev. B 73 132104
[18] Gou H Y, Hou L, Zhang J W and Gao F M 2008 Appl. Phys. Lett. 92 241901
[19] Gou H Y, Hou L, Zhang J W, Wang Z B, Gao L H and Gao F M 2007 Appl. Phys. Lett. 90 191905
[20] Gou H Y, Hou L, Zhang J W, Sun G F, Gao L H and Gao F M 2006 Appl. Phys. Lett. 89 141910
[21] Gou H Y, Hou L, Zhang J W, Sun G F, Gao L H and Gao F M 2008 Phys. Status Solidi B 245 58
[22] Gao F 2011 Chin. Phys. Lett. 28 076102 |
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