中国物理B ›› 2017, Vol. 26 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/26/4/047101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide

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)   

  1. 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
  • 收稿日期:2016-11-24 修回日期:2017-01-05 出版日期:2017-04-05 发布日期:2017-04-05
  • 通讯作者: Li-Sheng Liu E-mail:liulish@whut.edu.cn
  • 基金资助:
    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).

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. 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
  • Received:2016-11-24 Revised:2017-01-05 Online:2017-04-05 Published:2017-04-05
  • Contact: Li-Sheng Liu E-mail:liulish@whut.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: anisotropy, ab initio calculation, mechanical property, deformation mechanism

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.

Key words: anisotropy, ab initio calculation, mechanical property, deformation mechanism

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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62.20.-x (Mechanical properties of solids) 62.20.F- (Deformation and plasticity)