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A series of MD and DFT simulations were performed to investigate hydrogenself-clustering and retention in tungsten. Using a newly develop machinelearned interatomic potential, spontaneous formation of hydrogen platelets wasobserved after implanting low-energy hydrogen into tungsten at high fluxes andtemperatures. The platelets formed along low miller index orientations andneighboring tetrahedral and octahedral sites and could grow to over 50 atoms insize. High temperatures above 600 K and high hydrogen concentrations wereneeded to observe significant platelet formation. A critical platelet size ofsix hydrogen atoms was needed for long term stability. Platelets smaller thanthis were found to be thermally unstable within a few nanoseconds. To verifythese observations, characteristic platelets from the MD simulations weresimulated using large-scale DFT. DFT corroborated the MD results in that largeplatelets were also found to be dynamically stable for five or more hydrogenatoms. The LDOS from the DFT simulated platelets indicated that hydrogen atoms,particularly at the periphery of the platelet, were found to be at least asstable as hydrogen atoms in bulk tungsten. In addition, electrons were found tobe localized around hydrogen atoms in the platelet itself and that hydrogenatoms up to 4.2 Angstrom away within the platelet were found to be bondedsuggesting that the hydrogen atoms are interacting across longer distances thanpreviously suggested. These results reveal a self-clustering mechanisms forhydrogen within tungsten in the absence of radiation induced or microstructuraldefects that could be a precursor to blistering and potentially explain theexperimentally observed high hydrogen retention particularly in the nearsurface region.

Dynamic Formation of Preferentially Lattice Oriented, Self Trapped Hydrogen Clusters