The influence of rhenium (Re) on helium (He) evolution in tungsten (W) with different Re distribution is investigated using the first-principles calculations in combination with thermodynamic models. It is found that the He behaviors in W-Re system are closely related to the Re distribution. For the dispersed distribution of Re in W, it is found that a single Re atom only has slight effect on the behaviors of a He atom due to the weak interaction of Re-He₁. Interestingly, with the increasing of He numbers, the binding energy between a single Re and He clusters increases rapidly from 0.03 eV for Re-He₁ to 0.72 eV for Re-He₄. Such high binding energy indicates the strong attraction of Re with He clusters in W. This can be rationalized by the large lattice distortion induced by He clusters, which reduces the electron density of He-occupied position and leads to the transition of neighboring Re/W atom from a substitutional site to an interstitial site. Because of the strong attraction of Re with He clusters, the Re addition effectively reduce the mobility of He clusters in W. As for the aggregated Re distribution, the He trapping capability of vacancy is weakened by Re clusters. These results are well consistent with the experimental observed suppressing effects of Re on the He-induced morphology in W. Further, based on the He behaviors in W-Re σ phase, we suppose that He will segregate from bulk W to Re-rich precipitates, thus enhancing the formation of He clusters. Consequently, our calculations suggest that the distribution of Re plays a key role on the He behaviors in W, which provides a good reference for the design and development of W-based alloys.

使用第一性原理计算并结合热力学模型，研究了（（Re）对不同Re分布的钨（W）中氦（He）析出的影响。发现W-Re系统中的He行为与Re分布密切相关。对于Re在W中的分散分布，发现单个Re原子由于Re-He ₁的弱相互作用而仅对He原子的行为产生轻微影响。有趣的是，随着He数的增加，单个Re和He簇之间的结合能从Re-He _1的0.03 eV迅速增加到Re-He _4的0.72 eV。。如此高的结合能表明Re对W中的He团簇具有很强的吸引力。这可以通过He团簇引起的大晶格畸变来合理化，这会降低He占据位置的电子密度并导致邻近的Re / W跃迁。从取代位点到间隙位的原子。由于Re对He团簇的强烈吸引，Re的添加有效地降低了W中He团簇的迁移率。对于聚集的Re分布，Re团簇削弱了空位的He捕集能力。这些结果与实验观察到的Re对W对He诱导的形貌的抑制作用非常吻合。此外，基于He在W-Reσ相中的行为，我们假设He将从大块的W分离到富Re的沉淀，从而增强了He团簇的形成。