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Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide |
| Jun Li(李君)1, Shuang Xu(徐爽)1, Jin-Yong Zhang(张金咏)2, Li-Sheng Liu(刘立胜)2, Qi-Wen Liu(刘齐文)1, Wu-Chang She(佘武昌)1, Zheng-Yi Fu(傅正义)2 |
1 School of Science, Wuhan University of Technology, Wuhan 430070, China;
2 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China |
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Abstract The mechanical properties and deformation mechanisms of boron carbide under a-axis and c-axis uniaxial compression are investigated by ab initio calculations based on the density functional theory. Strong anisotropy is observed. Under a-axis and c-axis compression, the maximum stresses are 89.0 GPa and 172.2 GPa respectively. Under a-axis compression, the destruction of icosahedra results in the unrecoverable deformation, while under c-axis compression, the main deformation mechanism is the formation of new bonds between the boron atoms in the three-atom chains and the equatorial boron atoms in the neighboring icosahedra.
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Received: 24 November 2016
Revised: 05 January 2017
Accepted manuscript online:
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PACS:
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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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62.20.-x
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(Mechanical properties of solids)
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62.20.F-
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(Deformation and plasticity)
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| Fund: Project supported by the Science Fund from the Ministry of Science and Technology of China (Grant No. 2015DFR50650), the National Natural Science Foundation of China (Grant Nos. 51521001, 51502220, and 11402183), and the Fundamental Research Funds for the Central Universities of China (Grant Nos. WUT:2016-ZY-066 and WUT:2015IA014). |
Corresponding Authors:
Li-Sheng Liu
E-mail: liulish@whut.edu.cn
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Cite this article:
Jun Li(李君), Shuang Xu(徐爽), Jin-Yong Zhang(张金咏), Li-Sheng Liu(刘立胜), Qi-Wen Liu(刘齐文), Wu-Chang She(佘武昌), Zheng-Yi Fu(傅正义) Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide 2017 Chin. Phys. B 26 047101
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