摘要: 钨被广泛地认为是最具潜力的面向等离子体材料。钨在聚变堆中的服役过程中，会受到强束低能的氢氦粒子流的影响，其结果是钨的性能下降。本工作通过第一性原理计算的方法研究了过渡金属锆铁对钨中氢氦行为的影响。研究结果表明，锆或铁的掺入会使钨的机械强度降低，延展性增加；锆铁的掺入不会改变氢氦在钨中的最佳占位，但是它们对氢氦在钨中的稳定性有一定影响；锆和铁对钨中氢氦的捕获作用存在一个最佳作用半径；铁原子在短距离（< 3.626 Å）时对氦有捕获作用，在长距离（> 3.626 Å）时存在排斥作用，而锆对钨中氢氦均具有捕获作用；钨中氢表现为亲电子的性质，而氦表现出疏电子的特性。总体上讲，锆对钨中氢氦的捕获作用要强于铁对钨中氢氦的捕获作用。本研究工作能够为钨基面向等离子体材料制备提供理论指导。


Tungsten was widely considered as a highly promising candidate of plasma facing material, while the presence of hydrogen and helium has an adverse effect on the performance of the tungsten. The effects of transition metals (zirconium, iron) on the behavior of hydrogen and helium in tungsten were investigated by using the first-principles calculation method. The results show that doping of zirconium and iron decreases the mechanical strength of tungsten a little, but they increase the ductility of tungsten; zirconium and iron can't change the best occupied site of hydrogen and helium in tungsten, but they have some effect on the stability of the point defects formed by hydrogen and helium in tungsten; there is the best attraction radius between the transition metals (zirconium, iron) and hydrogen or helium in tungsten; there is an attractive interaction between iron and helium in a short distance (<3.626 Å), but a repulsion interaction in a long distance (>3.626 Å). An attractive interaction exists between zirconium and helium or hydrogen in tungsten whatever the distance is; the hydrogen that in tungsten has an electrophilic nature, while the helium has opposite features. The attraction interaction between zirconium and hydrogen or helium in tungsten is stronger than that of iron. Our works in this paper might provide a theory guide for the selection and preparation of the tungsten based alloy that is used as the plasma facing materials.