Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study

doi:10.3390/nano11030738

IMR OpenIR

	Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study
	Zhang, Xin 1,2; Wang, Shaoqing 1
通讯作者	Wang, Shaoqing(sqwang@imr.ac.cn)
	2021-03-01
发表期刊	NANOMATERIALS
卷号	11 期号:3 页码:15
摘要	The relationship between point defects and mechanical properties has not been fully understood yet from a theoretical perspective. This study systematically investigated how the Stone-Wales (SW) defect, the single vacancy (SV), and the double vacancy (DV) affect the mechanical properties of graphene/aluminum composites. The interfacial bonding energies containing the SW and DV defects were about twice that of the pristine graphene. Surprisingly, the interfacial bonding energy of the composites with single vacancy was almost four times that of without defect in graphene. These results indicate that point defects enhance the interfacial bonding strength significantly and thus improve the mechanical properties of graphene/aluminum composites, especially the SV defect. The differential charge density elucidates that the formation of strong Al-C covalent bonds at the defects is the most fundamental reason for improving the mechanical properties of graphene/aluminum composites. The theoretical research results show the defective graphene as the reinforcing phase is more promising to be used in the metal matrix composites, which will provide a novel design guideline for graphene reinforced metal matrix composites. Furthermore, the sp(3)-hybridized C dangling bonds increase the chemical activity of the SV graphene, making it possible for the SV graphene/aluminum composites to be used in the catalysis field.
关键词	Stone– Wales defect single vacancy double vacancy interfacial bonding strength mechanical properties graphene Al composites
资助者	CAS Frontier Science Research Project ; National Key R&D Program of China ; SYNL Basic Frontier and Technological Innovation Research Project
DOI	10.3390/nano11030738
收录类别	SCI
语种	英语
资助项目	CAS Frontier Science Research Project[QYZDJ-SSWJSC015] ; National Key R&D Program of China[2016YFB0701302] ; SYNL Basic Frontier and Technological Innovation Research Project[L2019R10]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000633955200001
出版者	MDPI
引用统计	被引频次：14[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/321006/161590
专题	中国科学院金属研究所
通讯作者	Wang, Shaoqing
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, Xin,Wang, Shaoqing. Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study[J]. NANOMATERIALS,2021,11(3):15.
APA	Zhang, Xin,&Wang, Shaoqing.(2021).Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study.NANOMATERIALS,11(3),15.
MLA	Zhang, Xin,et al."Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study".NANOMATERIALS 11.3(2021):15.