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Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels

1
Max-Planck-Institut für Eisenforschung, Max-Planck-Straße 1, 40237 Düsseldorf, Germany
2
Institute for Energy and Climate Research, Forschungszentrum Jülich, 52425 Jülich, Germany
3
Jülich-Aachen Research Alliance (JARA Energy), RWTH Aachen University, 52056 Aachen, Germany
4
Steel Institute, RWTH Aachen University, 52072 Aachen, Germany
*
Author to whom correspondence should be addressed.
Metals 2018, 8(6), 430; https://doi.org/10.3390/met8060430
Received: 30 April 2018 / Revised: 1 June 2018 / Accepted: 4 June 2018 / Published: 7 June 2018
(This article belongs to the Special Issue First-Principles Approaches to Metals, Alloys, and Metallic Compounds)
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Abstract

A key issue in understanding and effectively managing hydrogen embrittlement in complex alloys is identifying and exploiting the critical role of the various defects involved. A chemo-mechanical model for hydrogen diffusion is developed taking into account stress gradients in the material, as well as microstructural trapping sites such as grain boundaries and dislocations. In particular, the energetic parameters used in this coupled approach are determined from ab initio calculations. Complementary experimental investigations that are presented show that a numerical approach capable of massive scale-bridging up to the macroscale is required. Due to the wide range of length scales accounted for, we apply homogenisation schemes for the hydrogen concentration to reach simulation dimensions comparable to metallurgical process scales. Via a representative volume element approach, an ab initio based scale bridging description of dislocation-induced hydrogen aggregation is easily accessible. When we extend the representative volume approach to also include an analytical approximation for the ab initio based description of grain boundaries, we find conceptual limitations that hinder a quantitative comparison to experimental data in the current stage. Based on this understanding, the development of improved strategies for further efficient scale bridging approaches is foreseen. View Full-Text
Keywords: hydrogen embrittlement; multi-scale; multiscale modelling; chemo-mechanics hydrogen embrittlement; multi-scale; multiscale modelling; chemo-mechanics
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Hüter, C.; Shanthraj, P.; McEniry, E.; Spatschek, R.; Hickel, T.; Tehranchi, A.; Guo, X.; Roters, F. Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels. Metals 2018, 8, 430.

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