First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten

We have systematically evaluated binding energies of hydrogen with inert-gas (helium, neon, and argon) defects, including interstitial clusters and vacancy-inert-gas complexes, and their stable configurations using first-principles calculations. Our calculations show that these inert-gas defects have large positive binding energies with hydrogen, 0.4-1.1 eV, 0.7-1.0 eV, and 0.6-0.8 eV for helium, neon, and argon, respectively. This indicates that these inert-gas defects can act as traps for hydrogen in tungsten, and impede or interrupt the diffusion of hydrogen in tungsten, which supports the discussion on the influence of inert-gas on hydrogen retention in recent experimental literature. The interaction between these inert-gas defects and hydrogen can be understood by the attractive interaction due to the distortion of the lattice structure induced by inert-gas defects, the intrinsic repulsive interaction between inert-gas atoms and hydrogen, and the hydrogen-hydrogen repelling in tungsten lattice. (C) 2017 Elsevier B.V. All rights reserved.