Unveiling structural features and mechanical properties of amorphous Si_(2)BC_(3)N by density functional theory
作者机构：Institute for Advanced CeramicsSchool of Materials Science and EngineeringHarbin Institute of TechnologyHarbin 150080China School of Materials Science and EngineeringShanghai UniversityShanghai 200444China Zhejiang LaboratoryHangzhou 311100China
出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)
年 卷 期：2023年第139卷第8期
页 面：103-112页
核心收录：
学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0803[工学-光学工程]
基 金：This work was financially supported by the National Natu-ral Science Foundation of China(Nos.52002092,51832002,and 52172071) the Program for Professor of Special Appointment(East-ern Scholar)at Shanghai Institutions of Higher Learning(No.GZ2020012) Key Research Project of Zhejiang Laboratory(No.2021PE0AC02) Heilong Jiang Natural Science Fund for Young Scholars(No.YQ2021E017)
主 题：Amorphous SiBCN Ab-initio calculations Atomic structure Electronic structure Mechanical properties
摘 要：The atomic structural features and the mechanical properties of the Si_(2)BC_(3)N are investigated employ-ing ab-initio *** chemical bonding types and their proportion are *** tetrahedral and trigonal configurations,together with their nesting,are identified,which contribute to the flexibil-ity of structural *** Si-related coordination aggravates the inhomogeneous distribution of chemical bonding and weakens the tetrahedral *** accompanying polyhedral distortion is quanti-tatively reflected by the bond length and its deviation of polyhedron *** elastic moduli and the ideal strengths of Si_(2)BC_(3)N are found to be lower than SiC and Si_(3)N_(4),as a result of the weakening effect of coordination Si on tetrahedral units and the existence of easily distorted *** balance between tetrahedral and trigonal features through composition tailor is believed an effective way for the design of Si-B-C-N ceramics for structural applications.
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