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Research Article | Open Access

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Yuchen Liua,bYu ZhouaDechang Jiaa( )Zhihua YangaWenjiu Duanc( )Daxin LiaShuzhou LidRalf RiedeleBin Liub( )
Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore
Institut für Materialwissenschaft, Technische Universität Darmstadt, Darmstadt D-64287, Germany
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Abstract

The atomic structural features and the mechanical properties of amorphous silicoboron carbonitride ceramics with 13 different compositions in the Si–BN–C phase diagram are investigated employing ab-initio calculations. Both chemical bonds and local structures within the amorphous network relate to the elemental composition. The distribution of nine types of chemical bonds is composition-dependent, where the B–C, Si–N, Si–C, and B–N bonds hold a large proportion for all compositions. Si prefers to be tetrahedrally coordinated, while B and N prefer sp2-like trigonal coordination. In the case of C, the tetrahedral coordination is predominant at relatively low C contents, while the trigonal coordination is found to be the main feature with the increasing C content. Such local structural characteristics greatly influence the mechanical properties of SiBCN ceramics. Among the studied amorphous ceramics, SiB2C3N2 and SiB3C2N3 with low Si contents and moderate C and/or BN contents have high elastic moduli, high tensile/shear strengths, and good debonding capability. The increment of Si, C, and BN contents on this basis results in the decrease of mechanical properties. The increasing Si content leads to the increment of Si-contained bonds that reduce the bond strength of SiBCN ceramics, while the latter two cases are attributed to the raise of sp2-like trigonal configuration of C and BN. These discoveries are expected to guide the composition-tailored optimization of SiBCN ceramics.

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Journal of Advanced Ceramics
Pages 984-1000
Cite this article:
Liu Y, Zhou Y, Jia D, et al. Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations. Journal of Advanced Ceramics, 2023, 12(5): 984-1000. https://doi.org/10.26599/JAC.2023.9220733

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Received: 03 December 2022
Revised: 01 February 2023
Accepted: 20 February 2023
Published: 04 May 2023
© The Author(s) 2023.

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