Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion

Understanding the interaction between atomic hydrogen and solid tungsten is important for the development of fusion reactors in which proposed tungsten walls would be bombarded with high energy particles including hydrogen isotopes. Here, we report results from periodic density-functional theory calculations for three crucial aspects of this interaction: surface-to-subsurface diffusion of H into W, trapping of H at vacancies, and H-enhanced decohesion, with a view to assess the likely extent of hydrogen isotope incorporation into tungsten reactor walls. We find energy barriers of (at least) 2.08 eV and 1.77 eV for H uptake (inward diffusion) into W(001) and W(1 10) surfaces, respectively, along with very small barriers for the reverse process (outward diffusion). Although H dissolution in defect-free bulk W is predicted to be endothermic, vacancies in bulk W are predicted to exothermically trap multiple H atoms. Furthermore, adsorbed hydrogen is predicted to greatly stabilize W surfaces such that decohesion (fracture) may result from high local H concentrations.