Hydrogen-enhanced intergranular failure of sulfur-doped nickel grain boundary: In situ electrochemical micro-cantilever bending vs. DFT

Hajilou, Tarlan; Taji, Iman; Christien, Frédéric; He, Shuang; Scheiber, Daniel; Ecker, Werner; Pippan, Reinhard; Razumovskiy, Vsevolod I.; Barnoush, Afrooz

doi:10.1016/j.msea.2020.139967

Cited by 34 publications

(7 citation statements)

References 95 publications

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“…It can be explained that there is strong hybridization between sp-impurity and Ni-d. In addition, there are other theories that the grain boundary embrittlement is caused by the amorphous Ni interface induced by S atom [22]. The researchers studied the actual grain boundaries in S-doping nickel polycrystals through experiments and found that the ordered and disordered interfaces alternately formed amorphous and double-layered facets at the grain boundaries.…”

Section: S-induced Embrittlement Mechanism Of Grain Boundarymentioning

confidence: 99%

Research Progress of the Effects of Trace S Element on the Microstructure of Cast Nickel-base Superalloys

Liu

Zhang

et al. 2021

E3S Web Conf.

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In the process of alloy melting and vacuum pouring, the impurity S element will inevitably be introduced into the nickel-base superalloys, which will cause adverse effects on the microstructure and properties of the cast nickel-base superalloys. In this paper, the research progress of S element in cast nickel-base superalloys is summarized. The effects of S element on the microstructure are described in detail from experimental researches and first-principles. The reasons for the grain boundary embrittlement caused by S atom are discussed, and the authors wish to provide some references for the better development of cast nickel-base superalloys.

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Section: S-induced Embrittlement Mechanism Of Grain Boundarymentioning

confidence: 99%

Research Progress of the Effects of Trace S Element on the Microstructure of Cast Nickel-base Superalloys

Liu

Zhang

et al. 2021

E3S Web Conf.

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“…In Ni, a representative GB is given by Sigma5[100](012) GB, for which the structure has been calculated with DFT and which is shown in Fig. 1a [5]. It displays the typical local disorder of atoms present in high energy GBs, which leads to a much weaker cohesion of the crystal in comparison to the bulk cohesion.…”

Section: Computational Modeling Of Grain Boundariesmentioning

confidence: 99%

“…Such a characterization is shown in Fig. 1a, where the different segregation energies of S are presented by a color coding (darker blue: stronger segregation) [5]. Such calculations regarding the segregation tendency of solutes to GBs have been performed for many different matrix-solute combinations to identify solutes that will enrich at GBs.…”

Section: Computational Modeling Of Grain Boundariesmentioning

confidence: 99%

“…With an increasing bulk content, decreasing temperature, and large negative magnitude of segregation energies, the GB content of an element in equilibrium increases [4,7]. This Originalarbeit relationship is well established for binary solid solutions [5] but is not as straightforward for realistic multi-component alloys used for technological applications, where solute interaction can play a significant role. A recent comparison by Ebner et al [6] of measured and predicted GB enrichment is given for a Ni alloy in Fig.…”

Section: Counteracting H Embrittlement In a Nickelmentioning

confidence: 99%

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Selected Topics on Integrated Computational Material, Process, and Product Engineering

Ecker

Scheiber

Razumovskiy

et al. 2021

Berg Huettenmaenn Monatsh

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The research focus at the Materials Center Leoben Forschung GmbH (MCL) is on integrated computational material, process, and product engineering (IC-MPPE). An essential component within this scope is to integrate computational methods across length scales, time scales, and physical disciplines as well as along the value chain including recycling. In the present paper, two selected topics are presented as examples of this approach. The first example focuses on multiscale modeling of grain boundary dominated materials such as nickel base alloys in corrosive environments. The second example is on through process modeling of airplane components out of nickel base alloys with a special emphasis on air-cooling after forging and the subsequent precipitation annealing.

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“…Elsewhere, simulations have been performed for other metallic systems with a variety of embrittleing and strengthening agents. For example C has been shown to strengthen Mo GBs [19], S is shown to weaken Cu GBs [20], and the dual embrittling action by S and H in Ni GBs has been demonstrated [21]. Connecting atomistic results to macroscopic phenomena is an active area of research [10,22,23] involving larger scale finite element or phase-field simulations using the CZFM framework [24,25].…”

Section: Introductionmentioning

confidence: 99%

Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory

Wilson

Robson

Shanthraj

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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Materials modelling at the atomistic scale provides a useful way of investigating the widely debated fundamental mechanisms of hydrogen embrittlement in materials like aluminium alloys. Density functional theory based tensile tests of grain boundaries (GBs) can be used to understand the hydrogen enhanced decohesion mechanism (HEDE). The cohesive zone model was employed to understand intergranular fracture from energies obtained in electronic structure calculations at small separation increments during ab initio tensile tests of an aluminium Σ11 GB supercell with variable coverages of H. The standard rigid grain shift test and a quasistatic sequential test, which aims to be faster and more realistic than the rigid grain shift method, were implemented. Both methods demonstrated the effects of H on the cohesive strength of the interface. The sequential method showed discrete structural changes during decohesion, along with signiﬁcant deformation in general compared to the standard rigid approach. H was found to considerably weaken the GB, where increasing H content led to enhanced embrittlement such that, for the highest coverages of H, GB strength was reduced to approximately 20% of the strength of a pure Al GB - it is proposed that these results simulate HEDE. The possibility of ﬁnding H coverages required to induce this effect in real alloy systems is discussed in context by using calculations of the heat of segregation of H.

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Hydrogen-enhanced intergranular failure of sulfur-doped nickel grain boundary: In situ electrochemical micro-cantilever bending vs. DFT

Cited by 34 publications

References 95 publications

Research Progress of the Effects of Trace S Element on the Microstructure of Cast Nickel-base Superalloys

Research Progress of the Effects of Trace S Element on the Microstructure of Cast Nickel-base Superalloys

Selected Topics on Integrated Computational Material, Process, and Product Engineering

Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory

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