Abstract
Alloying is widely used to improve the radiation resistance of plasma-facing materials. The first-principles method based on density function theory was used in this work to study the stability and mobility properties of the W-V mixed dumbbell pair. The diffusion of monovacancy and recovery of mixed dumbbell pairs were also studied. The rotations and diffusion results indicated that the W-V mixed dumbbell pair diffusions are favored in two/three-dimensional motion because of low energy barriers. And the results are also suggested the mixed dumbbell lowers the diffusion energy barriers of the monovacancy. New vacancy diffusion modes were also observed along the 〈110〉 direction during the simulation. Besides, the addition of V may also moderate the diffusion of W SIA in 〈111〉 direction.
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