Molecular dynamics and density functional simulations of tungsten nanostructure formation by helium plasma irradiation

For the purposes of long-term use of tungsten diverter walls, it is necessary to suppress the surface deterioration due to the helium ash which induces the formations of helium bubbles and tungsten fuzzy nanostructures. In the present paper, the formation mechanisms of helium bubbles and tungsten fuzzy nanostructures were explained by the four-step process which is composed of the penetration process, the diffusion and agglomeration process, the helium bubble growth process and the tungsten fuzzy nanostructure formation process. The first to third step processes of the four-step process were investigated by using binary collision approximation, density functional theory and molecular dynamics, respectively. Furthermore, newly developed molecular dynamics and Monte-Carlo hybrid simulation has successfully reproduced the early formation process of tungsten fuzzy nanostructure. From these simulations, we here suggest the following key mechanisms of the formations of helium bubbles and tungsten fuzzy nanostructures: (1) By comparison between helium, neon, argon and hydrogen, the noble gas atoms can agglomerate limitlessly not only at a vacancy but also at an interstitial site. In particular, at the low incident energy, only helium atoms bring about the nucleation for helium bubble. (2) In the helium bubble growth process, the strain of the tungsten material around a helium atom is released as a dislocation loop, which is regarded as the loop punching phenomenon. (3) In the tungsten nanostructure formation process, the bursting of a helium bubble forms cavity and convexity in the surface. The helium bubbles tend to be grown and to burst at the cavity region, and then the difference of height between the cavity and convexity on the surface are enhanced. Consequently, the tungsten fuzzy nanostructure is formed. (author)