The Effect of Grain Boundary Misorientation on Hydrogen Flux Using a Phase‐Field‐Based Diffusion and Trapping Model

Abstract

Understanding hydrogen–grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion and trapping using phase‐field‐based representative volume elements (RVEs). The flux equation consists of three terms: a diffusive term and two terms for high and low angle grain boundary (H/LAGB) trapping. Uptake simulations show that decreasing the grain size results in higher hydrogen content due to increasing the GB density. Permeation simulations show that GBs are high‐flux paths due to their higher enrichment with hydrogen. Since HAGBs have higher enrichment than LAGBs, due to their higher trap‐binding energy, they generally have the highest hydrogen flux. Nevertheless, the flux shows a convoluted behavior as it depends on the local concentration, alignment of GB with external concentration gradient as well as the GB network connectivity. Finally, decreasing the grain size resulted in a larger break‐through time and a larger steady‐state exit flux.