Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite

doi:10.1016/j.jeurceramsoc.2022.06.074

IMR OpenIR

	Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite
	Zhang, Siyan 1,2; Liu, Mei 1,2; Luo, Yixiu 1; Sun, Luchao 1; Wang, Jiemin 1; Wang, Jingyang 1
通讯作者	Wang, Jiemin(jieminwang@imr.ac.cn) ; Wang, Jingyang(jywang@imr.ac.cn)
	2022-10-01
发表期刊	JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
ISSN	0955-2219
卷号	42 期号:13 页码:5323-5333
摘要	To predict the effects of Si doping on hexagonal boron nitride (h-BN) and to achieve a balance between me-chanical and oxidation properties for the interphase modification in SiCf/SiC composites, we herein calculate and analyze the crystal structures and mechanical properties of (BN)(64)Si-x (x = 4, 8, 16, 32) models by means of density functional theory (DFT) calculations and ab initio molecular dynamics (aiMD) simulations. The possible trends of crack deflection and self-healing ability are discussed. The modeling shows an obvious transition of (BN)(64)Six from the layered crystal structure and anisotropic mechanical property to amorphous structure and isotropic mechanical property as the Si doping content up to 36.1 wt%. Regarding to the application of inter -phase in SiCf/SiC composites, (BN)(64)Si-16 model structure possess the highest debonding potential according to Cook and Gordon's criteria and illustrates the higher self-healing capacity at elevated temperature.
关键词	Ab Initio molecular dynamics (AIMD) Si-doped h-BN Ceramic matrix composites (CMCs) Interphase
资助者	National Key R & D Program of China ; Natural National Science Founda- tion of China ; CAS International Cooperation Key Program ; LiaoNing Revitalization Talents Program
DOI	10.1016/j.jeurceramsoc.2022.06.074
收录类别	SCI
语种	英语
资助项目	National Key R & D Program of China[2017YFB0703201] ; Natural National Science Founda- tion of China[51772302] ; CAS International Cooperation Key Program[174321KYSB20180008] ; LiaoNing Revitalization Talents Program[XLYC2002018]
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:000831932000003
出版者	ELSEVIER SCI LTD
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/174585
专题	中国科学院金属研究所
通讯作者	Wang, Jiemin; Wang, Jingyang
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Siyan,Liu, Mei,Luo, Yixiu,et al. Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2022,42(13):5323-5333.
APA	Zhang, Siyan,Liu, Mei,Luo, Yixiu,Sun, Luchao,Wang, Jiemin,&Wang, Jingyang.(2022).Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite.JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,42(13),5323-5333.
MLA	Zhang, Siyan,et al."Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 42.13(2022):5323-5333.