Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations | |
Xu, Chao3; Wei, Jun3; Huang, Bowen3; Meng, Xiancai1,2; Xiao, Shifang2; Deng, Huiqiu2; Hu, Wangyu2,3 | |
刊名 | JOURNAL OF ALLOYS AND COMPOUNDS |
2020-09-15 | |
卷号 | 835 |
关键词 | Grain boundary Cu-Li solid-Liquid interface Compatibility Penetration Simulation |
ISSN号 | 0925-8388 |
DOI | 10.1016/j.jallcom.2020.155212 |
通讯作者 | Huang, Bowen(bowen_huang@hnu.edu.cn) |
英文摘要 | The compatibility between Cu and liquid Li directly affects the safety of fusion devices. In this work, we investigated the compatibility between Cu Sigma 3 (111), Sigma 3 (112) and Sigma 5 (310) symmetrical tilt grain boundaries (STGB) and liquid Li using molecular dynamics (MD) simulation. The Li atoms rapidly penetrate the intergranular area along Sigma 3 (112) and Sigma 5 (310) grain boundaries (GBs), resulting in the formation of liquid grooves at the junctions of GBs and solid-liquid interfaces. However, the Sigma 3 (111) GB shows its resistance to Li penetration. In addition, the interfacial alloying and dissolution of Cu atoms are accelerated by Sigma 5 (310) GB via promoting the escape of Cu atoms. Then we calculated the potential energy distribution of Cu atoms which indicates the liquid metal embrittlement (LME) effect exists between Cu bicrystal and liquid Li. And we demonstrate this embrittlement has a strong correlation with the vacancy formation energy and the segregation energy of Li atoms. Comparing with the experimental results, our simulation results explain the corrosion morphology of polycrystalline Cu in liquid Li, and point out that the LME is the root cause of Cu specimen fragmentation. (C) 2020 Elsevier B.V. All rights reserved. |
资助项目 | National Natural Science Foundation of China[NSFC-NSAF U1830138] ; computation platform of National Super-Computer Center in Changsha (NSCC) |
WOS关键词 | ZINC-INDUCED EMBRITTLEMENT ; ALUMINUM ; INTERFACES ; LIMITER ; DYNAMICS ; PHASE ; GA |
WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE SA |
WOS记录号 | WOS:000546685800012 |
资助机构 | National Natural Science Foundation of China ; computation platform of National Super-Computer Center in Changsha (NSCC) |
内容类型 | 期刊论文 |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/71016] |
专题 | 中国科学院合肥物质科学研究院 |
通讯作者 | Huang, Bowen |
作者单位 | 1.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China 2.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Peoples R China 3.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Peoples R China |
推荐引用方式 GB/T 7714 | Xu, Chao,Wei, Jun,Huang, Bowen,et al. Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2020,835. |
APA | Xu, Chao.,Wei, Jun.,Huang, Bowen.,Meng, Xiancai.,Xiao, Shifang.,...&Hu, Wangyu.(2020).Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations.JOURNAL OF ALLOYS AND COMPOUNDS,835. |
MLA | Xu, Chao,et al."Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations".JOURNAL OF ALLOYS AND COMPOUNDS 835(2020). |
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