Advanced Study Group Ab Initio Based Modelling (ABM)
See also for this department: Members Publications
Multiscale modelling of hydrogen transport and segregation in polycrystalline steels
C. Hüter, P. Shanthraj, E. J. McEniry, R. Spatschek, T. Hickel, A. Tehranchi, X. Guo, F. Roters.
Metals, MDPI, Basel, Switzerland, 8, 430, (2018)
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.
Keyword(s): hydrogen embrittlement; multi-scale; multiscale modelling; chemo-mechanics