Ab initio study of helium and hydrogen interactions in α-Fe

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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 VₙHeₘHₚ cluster energetics predict, as it is observed in some experiments, that synergetic effects could be expected between H and He in iron under irradiation.