Enhanced grain boundary embrittlement of an Fe grain boundary segregated by hydrogen (H)

Yuasa, Motohiro; Amemiya, Takashi; Mabuchi, Mamoru

doi:10.1557/jmr.2012.111

Cited by 11 publications

(9 citation statements)

References 43 publications

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“…Several works have analysed the H influence on a decohering metal GB with ab initio simulations [4,[10][11][12][13], in some cases clearly supporting a destabilising influence of the impurity. In most scenarios examined, however, any H influx from the bulk lattice to the region under investigation has been suppressed, with presently only one work [13] probing this issue via an indirect method.…”

Section: Introductionmentioning

confidence: 99%

H induced decohesion of an Al grain boundary investigated with first principles: General conditions for instant breakage and local delayed fracture

Ehlers

Seydou

Tingaud

et al. 2020

Computational Materials Science

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The uniaxial tensile test response of a H decorated Σ5 [100] twist grain boundary (GB) in face-centred-cubic Al has been examined with first principles. The impurity shows a strong tendency to relocate during loading. To capture these H movements, the standard model framework was extended to probe loading-unloading hysteresis. Due to the strong monotonic decrease in the H formation energy with rising GB elongation, the maximum tensile stress accepted by the H decorated GB in the slow fracture limit generally is reached before breakage becomes thermodynamically favourable. For any intact GB configuration visited upon exceeding this stress, the assumption of global chemical equilibrium is argued to be violated. Moreover, while breakage remains ensured from the slow fracture limit considerations, it may in practice require the influx of H to the GB vicinity. A quantitative analysis of GB destabilisation in this scenario requires multi-scale modelling even in the slow fracture limit.

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Section: Introductionmentioning

confidence: 99%

H induced decohesion of an Al grain boundary investigated with first principles: General conditions for instant breakage and local delayed fracture

Ehlers

Seydou

Tingaud

et al. 2020

Computational Materials Science

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“…Thus, this indicates that Cr is a GB cohesion enhancer in Fe GB regardless of H segregation based on the RiceWang model. In the previous work, 17) H segregation weakened the Fe2-Fe4 bond in the Fe GB, and facilitated breaking of the Fe2-Fe4 bond. The atomic configuration in the H-segregated and H-Cr-segregated GB models with strain are shown in Fig.…”

Section: Resultsmentioning

confidence: 74%

“…16,24) Actually, the occupation numbers of Fe atoms around H atom in the Fe GB decreased with increasing strain. 17) The occupation numbers of the Fe2 and Fe4 atoms were investigated to estimate the charge transfer. Figure 6 shows the occupation number of the Fe2 and Fe4 atoms with increased strain obtained by the Hirshfeld population analysis.…”

Section: Resultsmentioning

confidence: 99%

“…The first two models were same models as shown in our previous work. 17) In the H-Crsegregated GB model, it is necessary to determine the position of H and Cr atoms. The total energies were calculated in the case with substitution of a Cr atom for Fe1 (and Fe1') atom and for Fe4 (and Fe4') atom (the H atom was fixed to the position in the H-segregated GB model).…”

Section: Calculation Detailsmentioning

confidence: 99%

“…In particular, related to H-induced GB embrittlement, Zhong et al 16) showed that H segregation reduced Fe GB cohesion because of charge transfer from Fe atoms to an H atom. Yuasa et al 17) performed first-principles tensile test in an Fe GB with H segregation, and suggested that the charge density in the Fe GB with H segregation reduced more during straining compared to Fe GB without H segregation, as well as the initial charge of Fe atoms transferred to the H atom. Thus, the charge transfer from Fe atoms to H atom is crucial for the H-induced GB embrittlement in steels.…”

Section: Introductionmentioning

confidence: 99%

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First-principles Study of Hydrogen-induced Embrittlement in Fe Grain Boundary with Cr Segregation

et al. 2015

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First-principles tensile tests were performed to investigate the effect of Cr segregation on the hydrogeninduced embrittlement in Fe grain boundaries. The Fe grain boundary with H and Cr segregation exhibited the higher maximum stress and strain to failure than those of the Fe grain boundary with only H segregation. Cr segregation suppressed the extension of the Fe-Fe bond weakened by H segregation. In the Fe grain boundary with H and Cr segregation, the decrease in the charge density in the bond with straining was suppressed because of charge transfer from the Cr atom to its neighboring Fe atoms. This charge accumulation in the grain boundary region is responsible for the reinforcement of bonds in the Fe grain boundary with H segregation, contributing to the suppression the hydrogen-induced embrittlement of Fe grain boundaries.

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Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation

Chen

Liang

Zhu

et al. 2022

Computational Materials Science

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Enhanced grain boundary embrittlement of an Fe grain boundary segregated by hydrogen (H)

Abstract: Abstract

Cited by 11 publications

References 43 publications

H induced decohesion of an Al grain boundary investigated with first principles: General conditions for instant breakage and local delayed fracture

H induced decohesion of an Al grain boundary investigated with first principles: General conditions for instant breakage and local delayed fracture

First-principles Study of Hydrogen-induced Embrittlement in Fe Grain Boundary with Cr Segregation

Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation

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