The influence of grain size on the hydrogen diffusion in bcc Fe

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The influence of grain size on the hydrogen diffusion in bcc Fe. / Ramunni, Viviana P.; Pascuet, Maria I.; Castin, Nicolas; Rivas, Alejandro M.F.

In: Computational Materials Science, Vol. 188, 110146, 15.02.2021, p. 1-11.

Research output: Contribution to journalArticlepeer-review

Harvard

Ramunni, VP, Pascuet, MI, Castin, N & Rivas, AMF 2021, 'The influence of grain size on the hydrogen diffusion in bcc Fe', Computational Materials Science, vol. 188, 110146, pp. 1-11. https://doi.org/10.1016/j.commatsci.2020.110146

APA

Ramunni, V. P., Pascuet, M. I., Castin, N., & Rivas, A. M. F. (2021). The influence of grain size on the hydrogen diffusion in bcc Fe. Computational Materials Science, 188, 1-11. [110146]. https://doi.org/10.1016/j.commatsci.2020.110146

Vancouver

Ramunni VP, Pascuet MI, Castin N, Rivas AMF. The influence of grain size on the hydrogen diffusion in bcc Fe. Computational Materials Science. 2021 Feb 15;188:1-11. 110146. https://doi.org/10.1016/j.commatsci.2020.110146

Author

Ramunni, Viviana P. ; Pascuet, Maria I. ; Castin, Nicolas ; Rivas, Alejandro M.F. / The influence of grain size on the hydrogen diffusion in bcc Fe. In: Computational Materials Science. 2021 ; Vol. 188. pp. 1-11.

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@article{cf13d2352f634224afc95f7979831e2c,
title = "The influence of grain size on the hydrogen diffusion in bcc Fe",
abstract = "This work studies the diffusion of Hydrogen (H) in bcc Fe, containing a high-angle symmetric tilt grain boundary (GB), as a function of both the temperature and the average grain size. For this purpose, we propose a micro- scopic effective model which includes diffusion in bulk and in the GB. The model distinguishes between diffusion along the GB, in parallel with the bulk, while diffusion through the GB is to be considered in series. The bounding and migration energies of the H interstitial sites are derived through an extensive study of H atoms dissolved in a high-angle symmetric tilt GB. This is undertaken in the framework of a set of classical interatomic potentials, and partially from Density Functional Theory (DFT) calculations, in order to check the consistency of equilibrium atomic structures. We find that preferential trapping sites for H in the GB delay the H migration, thus enhancing its solubility. The derived H diffusion coefficients are in agreement with experimental evidence, however various kinds of GBs are present in real samples. In addition, we see that at high temperature, H diffusion does not depend on the grain size, as similar results than in bulk are found. In contrast, at room temperatures (290 K) and nano-sized grains (100 nm) the effective diffusion can slow down up to two orders of magnitude. ",
keywords = "Hydrogen embrittlement, Diffusion coefficients, Fe alloys, Grain Boundaries",
author = "Ramunni, {Viviana P.} and Pascuet, {Maria I.} and Nicolas Castin and Rivas, {Alejandro M.F.}",
note = "Score=10",
year = "2021",
month = feb,
day = "15",
doi = "10.1016/j.commatsci.2020.110146",
language = "English",
volume = "188",
pages = "1--11",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

RIS - Download

TY - JOUR

T1 - The influence of grain size on the hydrogen diffusion in bcc Fe

AU - Ramunni, Viviana P.

AU - Pascuet, Maria I.

AU - Castin, Nicolas

AU - Rivas, Alejandro M.F.

N1 - Score=10

PY - 2021/2/15

Y1 - 2021/2/15

N2 - This work studies the diffusion of Hydrogen (H) in bcc Fe, containing a high-angle symmetric tilt grain boundary (GB), as a function of both the temperature and the average grain size. For this purpose, we propose a micro- scopic effective model which includes diffusion in bulk and in the GB. The model distinguishes between diffusion along the GB, in parallel with the bulk, while diffusion through the GB is to be considered in series. The bounding and migration energies of the H interstitial sites are derived through an extensive study of H atoms dissolved in a high-angle symmetric tilt GB. This is undertaken in the framework of a set of classical interatomic potentials, and partially from Density Functional Theory (DFT) calculations, in order to check the consistency of equilibrium atomic structures. We find that preferential trapping sites for H in the GB delay the H migration, thus enhancing its solubility. The derived H diffusion coefficients are in agreement with experimental evidence, however various kinds of GBs are present in real samples. In addition, we see that at high temperature, H diffusion does not depend on the grain size, as similar results than in bulk are found. In contrast, at room temperatures (290 K) and nano-sized grains (100 nm) the effective diffusion can slow down up to two orders of magnitude.

AB - This work studies the diffusion of Hydrogen (H) in bcc Fe, containing a high-angle symmetric tilt grain boundary (GB), as a function of both the temperature and the average grain size. For this purpose, we propose a micro- scopic effective model which includes diffusion in bulk and in the GB. The model distinguishes between diffusion along the GB, in parallel with the bulk, while diffusion through the GB is to be considered in series. The bounding and migration energies of the H interstitial sites are derived through an extensive study of H atoms dissolved in a high-angle symmetric tilt GB. This is undertaken in the framework of a set of classical interatomic potentials, and partially from Density Functional Theory (DFT) calculations, in order to check the consistency of equilibrium atomic structures. We find that preferential trapping sites for H in the GB delay the H migration, thus enhancing its solubility. The derived H diffusion coefficients are in agreement with experimental evidence, however various kinds of GBs are present in real samples. In addition, we see that at high temperature, H diffusion does not depend on the grain size, as similar results than in bulk are found. In contrast, at room temperatures (290 K) and nano-sized grains (100 nm) the effective diffusion can slow down up to two orders of magnitude.

KW - Hydrogen embrittlement

KW - Diffusion coefficients

KW - Fe alloys

KW - Grain Boundaries

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/overview/42750079

U2 - 10.1016/j.commatsci.2020.110146

DO - 10.1016/j.commatsci.2020.110146

M3 - Article

VL - 188

SP - 1

EP - 11

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 110146

ER -

ID: 7000642