Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni Graphene Interface: Molecular Dynamics Simulations

doi:10.3390/cryst13020198

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	Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni Graphene Interface: Molecular Dynamics Simulations
	Huang, Hai 1; Yuan, Xiaoting ; Ge, Xiaoxin ; Peng Q(彭庆)
发表期刊	CRYSTALS
	2023-02
卷号	13 期号:2 页码:198
摘要	Ni graphene nanocomposites with high density interfaces have enormous potential as irradiation tolerant materials applied in Gen IV reactors. Nevertheless, the mechanism wherein the intrinsic and/or irradiation induced defects of graphene affect the irradiation tolerance of the composites remains poorly understood. Here, we investigate the effects of the two types of defective graphene on the displacement damage and He diffusion of the composites, respectively, using atomistic simulations. The introduction of the intrinsic defects of graphene has a significant effect on the Ni lattice structure near the Ni graphene interface, especially showing that after displacement cascades, the number of defects gradually increases with the increase in graphene defective size due to the formation and growth of stacking fault tetrahedra. The existence of the irradiation induced defects of graphene does not diminish the ability of the interface to trap He atoms/clusters and even may be maintained or improved, mainly reflected in the fact that many isolated He atoms and small clusters can gradually migrate toward the interface and the fraction of He within the interface is up to 37.72% after 1 ns. This study provides an important insight into the understanding of the association relationships of defective graphene with the irradiation tolerance of composites.
关键词	Ni graphene interface defective graphene displacement damage He diffusion molecular dynamics
DOI	10.3390/cryst13020198
收录类别	SCI
语种	英语
WOS记录号	WOS:000938364700001
WOS研究方向	Crystallography ; Materials Science, Multidisciplinary
WOS类目	Crystallography ; Materials Science
论文分区	二类
力学所作者排名	3+
RpAuthor	Huang, H (corresponding author), Zhengzhou Univ, Sch Phys & Microelect, Key Lab Mat Phys, Minist Educ, Zhengzhou 450052, Peoples R China. ; Huang, H (corresponding author), Nanjing Univ Aeronaut & Astronaut, Dept Nucl Sci & Technol, Nanjing 210016, Peoples R China.
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/91783
专题	非线性力学国家重点实验室
作者单位	1.Zhengzhou Univ, Sch Phys & Microelect, Key Lab Mat Phys, Minist Educ, Zhengzhou 450052, Peoples R China 2.Nanjing Univ Aeronaut & Astronaut, Dept Nucl Sci & Technol, Nanjing 210016, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Huang, Hai,Yuan, Xiaoting,Ge, Xiaoxin,et al. Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni Graphene Interface: Molecular Dynamics Simulations[J]. CRYSTALS,2023,13,2,:198.
APA	Huang, Hai,Yuan, Xiaoting,Ge, Xiaoxin,&彭庆.(2023).Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni Graphene Interface: Molecular Dynamics Simulations.CRYSTALS,13(2),198.
MLA	Huang, Hai,et al."Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni Graphene Interface: Molecular Dynamics Simulations".CRYSTALS 13.2(2023):198.

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