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Journal of Advanced Ceramics 2023, 12(5): 984-1000 https://doi.org/10.26599/JAC.2023.9220733
Research Article | Open Access | Issue | Published: 04 May 2023

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

Show Author's Information Yuchen Liua,b,  Yu Zhoua,  Dechang Jiaa( ),  Zhihua Yanga,  Wenjiu Duanc( ),  Daxin Lia,  Shuzhou Lid,  Ralf Riedele,  Bin 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
Keywords:
mechanical properties, density functional theory (DFT), amorphous structure, ultra-high-temperature ceramics
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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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Abstract Full text Electronic supplementary material About this article

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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About this article

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

Show Author's information Yuchen Liua,b, Yu Zhoua, Dechang Jiaa( ), Zhihua Yanga, Wenjiu Duanc( ), Daxin Lia, Shuzhou Lid, Ralf Riedele, Bin 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

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.

Keywords: mechanical properties, density functional theory (DFT), amorphous structure, ultra-high-temperature ceramics

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Publication history

Received: 03 December 2022
Revised: 01 February 2023
Accepted: 20 February 2023
Published: 04 May 2023
Issue date: May 2023

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© The Author(s) 2023.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 52002092, 51832002, and 52172071), the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning (No. GZ2020012), Heilongjiang Natural Science Fund for Young Scholars (No. YQ2021E017), and the Heilongjiang Touyan Innovation Team Program. Ralf Riedel thanks the German Science Foundation (DFG, Bonn, Germany) for financial support within the graduate school GRK 2561.

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