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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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      • Record: found
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      Generalized Gradient Approximation Made Simple

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        • Record: found
        • Abstract: not found
        • Article: not found

        Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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          • Record: found
          • Abstract: not found
          • Article: not found

          From ultrasoft pseudopotentials to the projector augmented-wave method

            Bookmark

            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
            (Academic Editor)
            © 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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