Hydrogen- enhanced decohesion mechanism of the special Σ5(012)[100] grain boundary in Ni with Mo and C solutes

被引：56

作者：

He, Shuang ^{[1
,2
]}

Ecker, Werner ^{[1
]}

Pippan, Reinhard ^{[3
]}

Razumovskiy, Vsevolod, I ^{[1
]}

机构：

[1] Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria

[2] Univ Leoben, Dept Mat Phys, Jahnstr 12, A-8700 Leoben, Austria

[3] Austrian Acad Sci, Erich Schmid Inst Mat Sci, Jahnstr 12, A-8700 Leoben, Austria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2019年 / 167卷

关键词：

Nickel; Grain boundary segregation; Hydrogen embrittlement; Density functional theory; GENERALIZED GRADIENT APPROXIMATION; 1ST-PRINCIPLES CALCULATION; EMBRITTLING POTENCY; NICKEL; SEGREGATION; DIFFUSION; ENERGY; DEFECTS; LATTICE; SURFACE;

D O I：

10.1016/j.commatsci.2019.05.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ni and its alloys are susceptible to hydrogen embrittlement (HE). In this work, we perform a systematic density functional theory (DFT)-based investigation on the hydrogen-enhanced decohesion (HEDE) mechanism of HE for the case of the special Sigma 5(012) grain boundary (GB) in Ni containing C and Mo impurity atoms. Segregation and co-segregation energy profiles of H along with C and Mo solute elements are investigated in detail and used to analyze the effect of Mo and C solutes on HEDE in Ni within the framework of the Rice-Thomson-Wang theory. We show that H, C, and Mo segregate to the GB in Ni. H demonstrates the GB embrittling effect while C and Mo solutes strengthen the GB in Ni. The results also show that H-Mo and H-C interactions in the bulk and at the GB are very similar and can be neglected in most of cases of co-segregation.

引用

页码：100 / 110

页数：11

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