First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi

doi:10.1016/j.jnucmat.2022.153634

	First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi
	Ding, Wenyi 2; Zhang, Min 2; Jiang, Zhizhong 1,2; Zheng, Mingjie 1,2; Huang, Wangli 2
刊名	JOURNAL OF NUCLEAR MATERIALS
	2022-05-01
卷号	563
关键词	RAFM Steel Liquid PbLi Dissolution corrosion FPMD simulation Liquid metal corrosion
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2022.153634
通讯作者	Zheng, Mingjie(mingjie.zheng@inest.cas.cn) ; Huang, Wangli(wangli.huang@inest.cas.cn)
英文摘要	Liquid Lead-Lithium (PbLi) alloys are promising functional material which can act as both neutron multiplier and tritium breeder in liquid blanket of fusion reactors, however, their corrosion behavior on RAFM steel is still a challenge. In this work, the dissolution, diffusion, bonding and charging behavior of steel alloy elements in liquid PbLi were investigated by using the first principles molecular dynamics simulations. The dissolution order of the main alloy elements of RAFM steel dissolved into the liquid PbLi was Cr > Fe > V > Mn > Ta > W > C. O atom tend to bond with Li atom in liquid PbLi and the O dissolution energy had negative value of-3.84 eV. The binding energies of Y-O, Ti-O, Al-O, Si-O, Zr-O, Ta-C, V-C, Ta-N and V N pairs within liquid PbLi at temperature 500 & DEG;C show that related oxides/carbides/nitrides in RAFM steel do not likely to decompose and may not affect their dissolution corrosion behavior. These data can provide indispensable information for understanding the dissolution corrosion behavior of advanced RAFM steel in liquid PbLi. (C)& nbsp;2022 Elsevier B.V. All rights reserved.
资助项目	National Magnetic Confine-ment Fusion Science Program[2018YFE0307104] ; National Natural Science Foundation of China[11604336]
WOS关键词	INITIO MOLECULAR-DYNAMICS ; MECHANICAL-PROPERTIES ; EUROFER STEEL ; MICROSTRUCTURE ; LEAD ; COMPATIBILITY ; SUSCEPTIBILITY ; LITHIUM ; IRON ; LI
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000793200400002
资助机构	National Magnetic Confine-ment Fusion Science Program ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/130795]
专题	中国科学院合肥物质科学研究院
通讯作者	Zheng, Mingjie; Huang, Wangli
作者单位	1.Univ Sci & Technol China, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Inst Nucl Energy Safety Technol, Hefei Inst Phys Sci, Hefei 230031, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Ding, Wenyi,Zhang, Min,Jiang, Zhizhong,et al. First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi[J]. JOURNAL OF NUCLEAR MATERIALS,2022,563.
APA	Ding, Wenyi,Zhang, Min,Jiang, Zhizhong,Zheng, Mingjie,&Huang, Wangli.(2022).First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi.JOURNAL OF NUCLEAR MATERIALS,563.
MLA	Ding, Wenyi,et al."First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi".JOURNAL OF NUCLEAR MATERIALS 563(2022).