Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in Ta-W alloys are studied. The results show that W tends to distribute dispersedly in Ta lattice, and is not likely to form precipitation even with the coexistence of vacancy. The aggregation behaviors of W and vacancy can be affected by their concentration competition. The increase of W atoms has a negative effect on the vacancy clustering, as well as delays the vacancy nucleation process, which is favorable to the recovery of point defects. Our results are in consistent with the defect evolution observed in irradiation experiments in Ta-W alloys. Our calculations suggest that Ta is a potential repairing element that can be doped into Ta-based materials to improve their radiation resistance.

中文翻译：

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第一性原理计算钨对Ta-W合金空位行为的影响

合金元素在具有良好综合性能的等离子面向材料的设计中起着重要作用。基于第一性原理计算，研究了合金元素W的稳定性及其与Ta-W合金中空位缺陷的相互作用。结果表明，W在Ta晶格中呈分散分布，即使有空位共存也不易形成析出物。W和空位的聚集行为会受到它们浓度竞争的影响。W原子的增加对空位聚集有负面影响，也延迟了空位成核过程，有利于点缺陷的恢复。我们的结果与在 Ta-W 合金辐照实验中观察到的缺陷演变一致。