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Materials 2017, 10(2), 128;

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
Author to whom correspondence should be addressed.
Academic Editor: Giorgio Biasiol
Received: 23 December 2016 / Revised: 25 January 2017 / Accepted: 26 January 2017 / Published: 4 February 2017
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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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