Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten

Abstract

Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects in W, which can significantly degrade their performance. In this work, we first employ the molecular static simulations to investigate the interaction between a 1/2[111] dislocation loop and a vacancy-type defect including a vacancy, di-vacancy, and vacancy cluster in W. The distributions of the binding energies of a 1/2[111] interstitial and vacancy dislocation loop to a vacancy along different directions at 0 K are obtained, which are validated by using the elasticity theory. The calculated distributions of the binding energies of a 1/2[111] interstitial dislocation loop to a di-vacancy and a vacancy cluster, showing a similar behavior to the case of a vacancy. Furthermore, we use the molecular dynamics simulation to study the effect of a vacancy cluster on the mobility of the 1/2[111] interstitial dislocation loop. The interaction is closely related to the temperature and their relative positions. A vacancy cluster can attract the 1/2[111] interstitial dislocation loop and pin it at low temperatures. At high temperatures, the 1/2[111] interstitial dislocation loop can move randomly. These results will help us to understand the essence of the interaction behaviors between the dislocation loop and a vacancy-type defect and provide necessary parameters for mesoscopic scale simulations.

Keywords

• atomic simulations
• dislocation loop
• vacancy defect
• tungsten