CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary
Liu, WG; Han, H; Ren, CL; He, XJ; Jia, YY; Wang, S; Zhang, W; Li, ZJ; Zhou, XT; Zou, Y; Huai, P; Xu, HJ; zouyang@sinap.ac.cn; huaiping@sinap.ac.cn; xuhongjie@sinap.ac.cn
2014
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume88Pages:22—27
AbstractTellurium (Te) can lead to stress corrosion cracking in Ni-based Hastelloy N alloy. A first-principles investigation is presented to clarify this mechanism by simulating a Sigma 5(012) symmetrical tilt grain boundary (GB) with the existence of Te. In accordance with previous studies, we confirm preferential substitutional occupation of Te in the GB region. Te tends to form strong bonds with the neighboring Ni atoms. However, Te induces the GB expansion due to the mismatch in atom size, and thus weakens the interfacial Ni-Ni bonds which are essential to the GB cohesion. The effect of the Te concentration in GB is also investigated. (C) 2014 Elsevier B.V. All rights reserved.
KeywordStress-corrosion Cracking Segregation Nickel Sulfur Exchange Boron
Indexed BySCI
Language英语
WOS IDWOS:000335445400004
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14143
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorzouyang@sinap.ac.cn; huaiping@sinap.ac.cn; xuhongjie@sinap.ac.cn
Recommended Citation
GB/T 7714
Liu, WG,Han, H,Ren, CL,et al. First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,88:22—27.
APA Liu, WG.,Han, H.,Ren, CL.,He, XJ.,Jia, YY.,...&xuhongjie@sinap.ac.cn.(2014).First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary.COMPUTATIONAL MATERIALS SCIENCE,88,22—27.
MLA Liu, WG,et al."First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary".COMPUTATIONAL MATERIALS SCIENCE 88(2014):22—27.
Files in This Item: Download All
File Name/Size DocType Version Access License
First-principles stu(2350KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, WG]'s Articles
[Han, H]'s Articles
[Ren, CL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, WG]'s Articles
[Han, H]'s Articles
[Ren, CL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, WG]'s Articles
[Han, H]'s Articles
[Ren, CL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.