Electronic bonding characteristics of hydrogen in bcc iron: Part II. Grain boundaries

Itsumi, Yoshio; Ellis, Donald E

doi:10.1557/jmr.1996.0281

Cited by 25 publications

(31 citation statements)

References 13 publications

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“…The presence of a single H interstitial can therefore influence the bonding of at least 40 Fe atoms (octahedral H interstitial), and at least 38 Fe atoms (tetrahedral H interstitial), overall resulting in the weakening of the Fe bond strength. The weakening of Fe—Fe bonds due to the presence of interstitial H within the Fe lattice has been shown in several similar models in the literature [45, 60, 61, 62, 63, 64, 65, 66]. When H is present at an interstitial position within the Fe lattice an electron transfer of around 0.35 e − to 0.6 e − takes place from the Fe atom to the neighbouring H atom [45, 60, 66], which is well in the range of our estimation.…”

Section: Resultsmentioning

confidence: 63%

“…The weakening of Fe—Fe bonds due to the presence of interstitial H within the Fe lattice has been shown in several similar models in the literature [45, 60, 61, 62, 63, 64, 65, 66]. When H is present at an interstitial position within the Fe lattice an electron transfer of around 0.35 e − to 0.6 e − takes place from the Fe atom to the neighbouring H atom [45, 60, 66], which is well in the range of our estimation. The weakening of the Fe—Fe bond due to the presence of H in the Fe lattice, is estimated to be close to 30%, by both Saravia et al [65] and Juan et al [45].…”

Section: Resultsmentioning

confidence: 63%

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The effect of absorbed hydrogen on the dissolution of steel

Thomas

Ott

Schaller

et al. 2016

Heliyon

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Atomic hydrogen (H) was introduced into steel (AISI 1018 mild steel) by controlled cathodic pre-charging. The resultant steel sample, comprising about 1 ppmw diffusible H, and a reference uncharged sample, were studied using atomic emission spectroelectrochemistry (AESEC). AESEC involved potentiodynamic polarisation in a flowing non-passivating electrolyte (0.6 M NaCl, pH 1.95) with real time reconciliation of metal dissolution using on-line inductively coupled plasma-atomic emission spectroscopy (ICP-OES). The presence of absorbed H was shown to significantly increase anodic Fe dissolution, as evidenced by the enhanced detection of Fe2+ ions by ICP-OES. We discuss this important finding in the context of previously proposed mechanisms for H-effects on the corrosion of steels.

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Section: Resultsmentioning

confidence: 63%

Section: Resultsmentioning

confidence: 63%

The effect of absorbed hydrogen on the dissolution of steel

Thomas

Ott

Schaller

et al. 2016

Heliyon

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“…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.…”

Section: Resultsmentioning

confidence: 99%

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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“…That is, the relaxed geometry was determined by minimizing the total energy versus interplanar spacing δ normal to the GB plane with rigid body translation (like in Ref. 4).…”

Section: Atomic Structurementioning

confidence: 99%

Grain Boundary Segregation of Hydrogen in BCC Iron: Electronic Structure

2002

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The electronic properties of H impurity in an Fe Σ = 5, 53.1 • [100] (012) symmetrical tilt grain boundary (GB) were studied using qualitative electronic structure calculations in the framework of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. A large cluster containing 197 Fe atoms was used to simulate the local environment of the boundary. The most stable positions for one H atom and two H atoms at the GB core were determined. The total energy of the cluster decreases when the H atoms are at that location, making it a possible site for H accumulation. The binding energy found was less than that of a Σ = 5 [100] (013) GB. An analysis of the orbital interaction reveals that H-Fe bonding involves mainly the Fe 4s and H 1s orbitals. A higher contribution of d orbitals is present, which show a different behavior when compared with mixed dislocation and vacancy in the bulk Fe. The interatomic bonding along the Fe atom chains via H atoms is very inefficient, thus resulting in significant weakening of the interatomic bonding. H-H interaction was also analyzed.

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Electronic bonding characteristics of hydrogen in bcc iron: Part II. Grain boundaries

Cited by 25 publications

References 13 publications

The effect of absorbed hydrogen on the dissolution of steel

The effect of absorbed hydrogen on the dissolution of steel

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

Grain Boundary Segregation of Hydrogen in BCC Iron: Electronic Structure

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