Atomic behavior of Ti in A15 Nb3Sn and its effects on diffusional growth of Nb3Sn layer

Atomic details of the dramatic increase in the diffusional growth rate of A15 Nb3Sn superconducting compound with Ti addition have been investigated using atomistic simulations and experimental ob-servations. Ti atoms preferentially locate at Nb sites in the Nb3Sn bulk while they do not affect the volume diffusion of Sn significantly. In addition, Ti is predicted to segregate on Nb3Sn grain boundaries, inducing the segregation of Sn, but cannot enhance the grain boundary diffusion of Sn enough to explain the dramatic increase in the growth rate of the Nb3Sn layer. On the other hand, grain refinement is observed when Ti is added, which is expected to substantially promote the effective diffusion of Sn. Consequently, grain re-finement due to the grain boundary segregation of Ti is revealed as the most important mechanism un-derlying the alloying effect of Ti. A basic understanding of the atomic behavior of alloying elements in Nb3Sn and clarified alloying effects on the diffusional growth of Nb3Sn compounds will contribute to further investigation of optimal alloying strategies.(c) 2023 Elsevier B.V. All rights reserved.

Automated summary

Atomic simulations and experimental observations were conducted to investigate the atomic details of the significant increase in the diffusional growth rate of A15 Nb3Sn superconducting compound with Ti addition. It was found that Ti atoms preferentially locate at Nb sites in the bulk compound and do not significantly affect the volume diffusion of Sn. Grain refinement was observed when Ti was added, which was expected to promote the effective diffusion of Sn. The main mechanism underlying the alloying effect of Ti was revealed to be grain boundary segregation and refinement. Understanding the atomic behavior of alloying elements in Nb3Sn and their effects on the diffusional growth is important for further investigation of optimal alloying strategies.