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We have systematically investigated the solution and aggregation behaviors of yttrium (Y) on symmetrically inclined tungsten (W) grain boundary (GB) Σ 5 (310)/[001] by first-principles simulation. It is found that the most stable site for Y is located on the GB plane, and the solution energy of the Y substitutional site increases with increasing the distance from the GB plane. The charge redistribution of Y atoms is positively correlated with the solution energy, i.e., the deviation of the electrons of Y atoms is beneficial to its solution in the W–GB system. Further, the segregation of multiple Y atoms in the W–GB is clearly observed, where the Y atoms preferentially occupy the GB plane substitutional sites. The alloying Y atoms at the GB plane sites can effectively strengthen the GB when the concentration is less than 3.367%. The stronger binding energy of W–Y than the binding energy of W–W in the GB region is the main factor for the strengthening of the GB. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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