Influence of Alloying Elements and Effect of Stress on Anisotropic Hydrogen Diffusion in Zr-Based Alloys Predicted by Accelerated Kinetic Monte Carlo Simulations
The presence of hydrogen (H) can detrimentally affect the mechanical properties of many metals and alloys. To mitigate these detrimental effects requires fundamental understanding of the thermodynamics and kinetics governing H pickup and hydride formation. In this work, we focus on H diffusion in Zr-based alloys by studying the effects of alloying elements and stress, factors that have been shown to strongly affect H pickup and hydride formation in nuclear fuel claddings. A recently developed accelerated kinetic Monte Carlo method is used for the study. It is found that for the alloys considered here, H diffusivity depends weakly on composition, with negligible effect at high temperatures in the range of 600–1200 K. Therefore, the small variation in H diffusivity caused by variations in compositions of these alloys is likely not a major cause of the very different H pickup rates. In contrast, stress strongly affects H diffusivity. This effect needs to be considered for studying hydride formation and delayed hydride cracking.
KeywordsHydrogen diffusion Zirconium alloys Accelerated kinetic monte carlo
We gratefully acknowledge the support of the Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.
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