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

查看全文 作　　者：Yuchen [1,2]Liu;Yu [1]Zhou;Dechang [1]Jia;Zhihua [1]Yang;Wenjiu [3]Duan;Daxin [1]Li;Shuzhou [4]Li;Ralf [5]Riedel;Bin [2]Liu 高影响力作者 机构地区：[1]Institute for Advanced Ceramics,School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China;[2]School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China;[3]Tsinghua Shenzhen International Graduate School,Tsinghua University,Shenzhen 518055,China;[4]School of Materials Science and Engineering,Nanyang Technological University,Singapore 639798,Singapore;[5]Institut für Materialwissenschaft,Technische Universität Darmstadt,Darmstadt D-64287,Germany高影响力机构 出　　处：《Journal of Advanced Ceramics》索引2023年第12卷第5期,共17页高影响力期刊 基　　金：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);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. 摘　　要：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 sp^(2)-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,SiB_(2)C_(3)N_(2) and SiB_(3)C_(2)N_(3) 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 sp^(2)-like trigonal configuration of C and BN.These discoveries are expected to guide the composition-tailored optimization of SiBCN ceramics. 关 键 词：ultra-high-temperature ceramics density functional theory(DFT) amorphous structure mechanical properties
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