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Materials 2017, 10(2), 128; doi:10.3390/ma10020128

Exploring the Mechanical Anisotropy and Ideal Strengths of Tetragonal B4CO4

College of Physics and Optoelectronics Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China
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Academic Editor: Giorgio Biasiol
Received: 23 December 2016 / Revised: 25 January 2017 / Accepted: 26 January 2017 / Published: 4 February 2017
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Abstract

First-principles calculations were employed to study the mechanical properties for the recently proposed tetragonal B4CO4 (t-B4CO4). The calculated structural parameters and elastic constants of t-B4CO4 are in excellent agreement with the previous results, indicating the reliability of the present calculations. The directional dependences of the Young’s modulus and shear modulus for t-B4CO4 are deduced in detail, and the corresponding results suggest that the t-B4CO4 possesses a high degree of anisotropy. Based on the strain-stress method, the ideal tensile and shear strengths along the principal crystal directions are calculated, and the obtained results indicate that the shear mode along (001)[100] slip system dominates the plastic deformation of t-B4CO4, which can be ascribed to the breaking of the ionic B-O bonds. The weakest ideal shear strength of 27.5 GPa demonstrates that the t-B4CO4 compound is not a superhard material, but is indeed a hard material. Based on the atomic explanation that the ternary B-C-O compounds cannot acquire high ideal strength, we propose two possible routes to design superhard B-C-O compounds. View Full-Text
Keywords: anisotropic properties; ideal strengths; superhard; B-C-O compound anisotropic properties; ideal strengths; superhard; B-C-O compound
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Zheng, B.; Zhang, M.; Wang, C. Exploring the Mechanical Anisotropy and Ideal Strengths of Tetragonal B4CO4. Materials 2017, 10, 128.

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