Journal
SCRIPTA MATERIALIA
Volume 149, Issue -, Pages 103-107Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2018.02.010
Keywords
Palladium hydrides; Diffusion; Molecular dynamics; Hydrogen storage; Arrhenius behavior
Categories
Funding
- U.S. Department of Energy's National Nuclear Security Administration (NNSA) [DE-NA-0003525]
- U.S. Department of Energy [DE-AC52-07NA27344]
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC52-07NA27344, DE-AC04-94AL85000]
Ask authors/readers for more resources
Solid-state hydrogen storage materials undergo complex phase transformations in which kinetics are often limited by hydrogen diffusion that significantly changes during hydrogen uptake and release. Here we perform robust statistically-averaged molecular dynamics simulations to obtain a well-converged analytical expression for hydrogen diffusivity in bulk palladium that is valid throughout all stages of the reaction. Our studies confirm the experimentally observed dependence of the diffusivity on concentration and temperature and elucidate the underlying physics. Whereas at low hydrogen concentrations, a single dilute hopping barrier dominates, at high hydrogen concentrations, diffusion exhibits multiple hopping barriers corresponding to hydrogen-rich and hydrogen-poor local environments. Published by Elsevier Ltd on behalf of Acta Materialia Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available