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Materials 2016, 9(7), 514; doi:10.3390/ma9070514

Mechanical Properties and Atomic Explanation of Plastic Deformation for Diamond-Like BC2

College of Physics and Optoelectronics Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China
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Academic Editor: Martin O. Steinhauser
Received: 28 April 2016 / Revised: 14 June 2016 / Accepted: 22 June 2016 / Published: 24 June 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
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Abstract

Motivated by a recently predicted structure of diamond-like BC2 with a high claimed hardness of 56 GPa (J. Phys. Chem. C 2010, 114, 22688–22690), we focus on whether this tetragonal BC2 (t-BC2) is superhard or not in spite of such an ultrahigh theoretical hardness. The mechanical properties of t-BC2 were thus further extended by using the first principles in the framework of density functional theory. Our results suggest that the Young’s and shear moduli of t-BC2 exhibit a high degree of anisotropy. For the weakest shear direction, t-BC2 undergoes an electronic instability and structural collapse upon a shear strain of about 0.11, with its theoretically ideal strength of only 36.2 GPa. Specifically, the plastic deformation under shear strain along the (110)[001] direction can be attributed to the breaking of d1 B–C bonds. View Full-Text
Keywords: ideal strengths; ab initio calculations; anisotropic properties; boron-carbon compound ideal strengths; ab initio calculations; anisotropic properties; boron-carbon compound
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Zheng, B.; Zhang, M.; Chang, S. Mechanical Properties and Atomic Explanation of Plastic Deformation for Diamond-Like BC2. Materials 2016, 9, 514.

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