Superior hydrogen permeation resistance via Ni-graphene nanocomposites: Insights from atomistic simulations
文献类型：期刊论文
| 作者 | Huang, Hai; Peng Q(彭庆); Tang, Xiaobin |
| 刊名 | JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
 |
| 出版日期 | 2024 |
| 卷号 | 28页码:2086-2097 |
| ISSN号 | 2238-7854 |
| 关键词 | Hydrogen embrittlement Ni/graphene interface Diffusion Trapping Permeation resistance Atomistic simulations |
| 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 |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATION ; GRAIN-BOUNDARIES ; DIFFUSION ; NICKEL ; HELIUM ; EMBRITTLEMENT ; FRACTURE ; SUSCEPTIBILITY ; DISLOCATION ; NUCLEATION |
| 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 |
| 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. |
入库方式： OAI收割
来源：力学研究所
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