Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations

doi:10.1016/j.jmrt.2023.12.178

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations
	Huang, Hai; Peng Q(彭庆); Tang, Xiaobin
刊名	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
	2024
卷号	28 页码:2086-2097
关键词	Hydrogen embrittlement Ni/graphene interface Diffusion Trapping Permeation resistance Atomistic simulations
ISSN号	2238-7854
DOI	10.1016/j.jmrt.2023.12.178
通讯作者	Huang, Hai(huanghai@zzu.edu.cn) ; Tang, Xiaobin(tangxiaobin@nuaa.edu.cn)
英文摘要	Designing hydrogen-resistant Ni-based alloys from the perspective of the Ni/graphene interface (NGI) provides the potential to increase hydrogen trapping away from potential fracture paths. Nonetheless, numerous essential mechanisms of hydrogen penetration behaviors in the Ni-graphene nanocomposites are presently not well understood. Here we investigate the influence of Ni/graphene interfaces (NGIs) on the behavior of hydrogen diffusion and trapping in their vicinity using atomistic simulations. Hydrogen diffusion is competitively affected by elevated temperatures and NGIs. The difference in the mean square displacement for hydrogen between the composites and pure Ni can be of two orders of magnitude, highlighting the sluggish diffusion in the composites. As NGIs reduce hydrogen formation energy and diffusion barrier, hydrogen prefers to migrate towards the interfaces. Hydrogen readily forms sp3 C-H bonds with C atoms, thereby impeding its detachment from graphene and subsequent entry into a non-diffusible state. Results of the study will contribute to the use of Ni-graphene nanocomposites as hydrogen-resistant materials for nuclear reactors.
分类号	一类
资助项目	National Natural Science Foundation of China[12105249] ; Henan Province Postdoctoral Sci- ence Foundation[202102012] ; Fundamental Research Funds for the Central Universities[NJ2023023] ; National Supercomputing Center in Zhengzhou
WOS关键词	MOLECULAR-DYNAMICS SIMULATION ; GRAIN-BOUNDARIES ; DIFFUSION ; NICKEL ; HELIUM ; EMBRITTLEMENT ; FRACTURE ; SUSCEPTIBILITY ; DISLOCATION ; NUCLEATION
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
WOS记录号	WOS:001147882400001
资助机构	National Natural Science Foundation of China ; Henan Province Postdoctoral Sci- ence Foundation ; Fundamental Research Funds for the Central Universities ; National Supercomputing Center in Zhengzhou
其他责任者	Huang, Hai ; Tang, Xiaobin
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/94112]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Huang, Hai,Peng Q,Tang, Xiaobin. Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2024,28:2086-2097.
APA	Huang, Hai,彭庆,&Tang, Xiaobin.(2024).Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,28,2086-2097.
MLA	Huang, Hai,et al."Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 28(2024):2086-2097.