Monte Carlo simulations of W-Ta alloys under helium ion bombardment

Abstract

In this study, Monte Carlo simulations were conducted using the SDtrimSP software to explore the sputtering and vacancy distribution of W1-xTax (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5) alloys with (110), (100), and (111) surfaces under helium ion bombardment. The results indicate that the (110) surface exhibits the highest SBE among the three surfaces. Under the same conditions, the sputtering yield and number of vacancies of the alloy gradually increase with increasing Ta concentration for each surface. This suggests that the damage resistance of the alloy decreases with increasing Ta concentration, but the difference is not significant. Furthermore, it was also observed that the sputtering yields of W (Ta) atoms show a linear relationship with their respective concentrations in the alloy. Additionally, the molecular dynamics software LAMMPS was used to recalculate the Surface Binding Energy (SBE), which significantly affect the sputtering. These findings provide a theoretical foundation for the application and development of materials in nuclear fusion environments.