The Effect of Yttrium on the Solution and Diffusion Behaviors of Helium in Tungsten: First-Principles Simulations

We systematically investigated the influence of yttrium (Y) on the evolution behavior of helium (He) in tungsten (W) by first-principles calculations. It is found that the addition of Y reduces the solution energy of He atoms in W. Interestingly, the solution energy of He decreases with decreasing distance between Y and He. The binding energies between Y and He are inversely correlated with the effective charge of He atoms, which can be attributed to the closed shell structure of He. In addition, compared with pure W, the diffusion barrier (0.033 eV) of He with Y is lower, calculated by the climbing-image nudged elastic band (CI-NEB) simulations, reflecting that the existence of Y contributes to the diffusion of He in W. The obtained results provide a theoretical direction for understanding the diffusion of He.