CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation
Liu, WG; Han, H; Ren, CL; Yin, HQ; Huai, P; Zou, Y; Xu, HJ; xuhongjie@sinap.ac.cn
2014
Source PublicationNUCLEAR SCIENCE AND TECHNIQUES
ISSN1001-8042
Volume25Issue:5
AbstractNb can improve the resistance of Ni-based Hastelloy N alloy to Te-induced intergranular embrittlement. First-principles calculations are performed to research this mechanism by simulating the Ni(111) surface and the Sigma 5(012) grain boundary. The calculated adsorption energy suggests that Te atoms prefer diffusing along the grain boundary to forming the surface-reaction layer with Nb on surface of the Ni alloy. First-principles tensile tests show that the Nb segregation can enhance the cohesion of grain boundary. The strong Nb-Ni bonding can prevent the Te migration into the inside of the alloy. According to the Rice-Wang model, the strengthening/embrittling energies of Nb and Te are calculated, along with their mechanical and chemical components. The chemical bonds and electronic structures are analyzed to uncover the physical origin of the different effects of Te and Nb. Our work sheds lights on the effect of Nb additive on the Te-induced intergranular embrittlement in Hastelloy N alloy on the atomic and electronic level.
KeywordGrain-boundary Embrittlement Segregation Phosphorus Boron
Indexed BySCI
Language英语
WOS IDWOS:000344447300016
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14485
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorxuhongjie@sinap.ac.cn
Recommended Citation
GB/T 7714
Liu, WG,Han, H,Ren, CL,et al. The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation[J]. NUCLEAR SCIENCE AND TECHNIQUES,2014,25(5).
APA Liu, WG.,Han, H.,Ren, CL.,Yin, HQ.,Huai, P.,...&xuhongjie@sinap.ac.cn.(2014).The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation.NUCLEAR SCIENCE AND TECHNIQUES,25(5).
MLA Liu, WG,et al."The effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation".NUCLEAR SCIENCE AND TECHNIQUES 25.5(2014).
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