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      Exploring the Mechanical Anisotropy and Ideal Strengths of Tetragonal B4CO4

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      Materials

      MDPI

      anisotropic properties, ideal strengths, superhard, B-C-O compound

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          Abstract

          First-principles calculations were employed to study the mechanical properties for the recently proposed tetragonal B 4CO 4 ( t-B 4CO 4). The calculated structural parameters and elastic constants of t-B 4CO 4 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-B 4CO 4 are deduced in detail, and the corresponding results suggest that the t-B 4CO 4 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-B 4CO 4, 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-B 4CO 4 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.

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                Author and article information

                Affiliations
                College of Physics and Optoelectronics Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China; zhmgbj@ 123456126.com (M.Z.); cjwangbj@ 123456126.com (C.W.)
                Author notes
                [* ]Correspondence: scu_zheng@ 123456163.com ; Tel.: +86-917-3364-258
                Contributors
                Role: Academic Editor
                Journal
                Materials (Basel)
                Materials (Basel)
                materials
                Materials
                MDPI
                1996-1944
                04 February 2017
                February 2017
                : 10
                : 2
                5459106 10.3390/ma10020128 materials-10-00128
                © 2017 by the authors.

                Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

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