Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip but also enhances dislocation mobility dramatically, leading to macroscopically softening and thinning of the material ahead of the crack tip. We observe strong binding between H and dislocation cores, with the binding energy depending on dislocation character. This dependence can directly affect the mechanical properties of Al by inhibiting dislocation cross-slip and developing slip planarity.
@article{arxiv.cond-mat/0104282,
title = {Hydrogen-enhanced local plasticity in aluminum: an ab initio study},
author = {Gang Lu and Qing Zhang and Nicholas Kioussis and Efthimios Kaxiras},
journal= {arXiv preprint arXiv:cond-mat/0104282},
year = {2009}
}