Keywords: 
• 过渡金属 /
• 面向等离子体材料 /
• 钨 /
• 锆 /
• 第一性原理

Abstract: 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 A),but a repulsion interaction in a long distance (＞3.626 (A)).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.