Ab initio study of helium and hydrogen interactions in $\alpha$-Fe
Materials Science
2012-10-22 v2
Abstract
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with low electronic density (such as vacancies) explains this discrepancy, with vacancy-He and vacancy-H binding forces concealing the repulsive interaction between He and H. Furthermore, Rate Theory simulations based on our DFT-calculated VHeH cluster energetics predict, as it is observed in some experiments, that synergetic effects could be expected between H and He in iron under irradiation.
Cite
@article{arxiv.1205.6374,
title = {Ab initio study of helium and hydrogen interactions in $\alpha$-Fe},
author = {C. J. Ortiz and R. Vila and J. M. Pruneda},
journal= {arXiv preprint arXiv:1205.6374},
year = {2012}
}