Behavior of Foreign Interstitial Hydrogen and Helium Atoms at Tungsten/Beryllium Interface from First-Principles Calculations

The behavior of foreign interstitial hydrogen and helium atoms and its effect on the physical properties of the tungsten/beryllium interface structure were computationally studied by first-principles calculations. Briefly, as part of our study of helium irradiation damage and hydrogen detention, the following properties were calculated: (1) the electronic properties of the tungsten/beryllium interface structure with a single interstitial hydrogen or helium atom and He_n vacancy or H_n vacancy complexes, and (2) the isotropy (polycrystalline) elastic modulus (bulk, torsion, Young’s modulus), anisotropy factor and minimum thermal conductivity of the previously described tungsten/beryllium interface systems.

This study found that defect atoms are more likely to be concentrated in beryllium, but the tungsten layer is more sensitive to changes in mechanical properties caused by interstitial atoms. The ability of the beryllium vacancies to capture interstitial atoms is smaller than that of the tungsten vacancies. Based on the computational results, a preliminary assumption of the judgment of the tungsten/beryllium interface structure on the resistivity for plasma-facing materials is introduced. These computational studies provide a critical evaluation of the radiation resistivity and hydrogen retention of tungsten/beryllium interface materials. The calculated interface properties can be incorporated into radiation damage resistance property evaluation systems to develop and test tungsten-based composite materials.