Atomic-scale analyses of Nb3Sn on Nb prepared by vapor diffusion for superconducting radiofrequency cavity applications: a correlative study

We report on atomic-scale analyses of the microstructure of an Nb3Sn coating on Nb, prepared by a vapor diffusion process for superconducting radiofrequency (SRF) cavity applications using transmission electron microscopy, electron backscatter diffraction and first-principles calculations. Epitaxial growth of Nb3Sn on a Nb substrate is found and four types of orientation relationships (ORs) at the Nb3Sn/Nb interface are identified by electron diffraction or high-resolution scanning transmission electron microscopy (HR-STEM) analyses. Thin Nb3Sn grains are observed in regions with a low Sn flux and they have a specific OR: Nb3Sn (1 (2) over bar0)//Nb ((1) over bar 11) and Nb3Sn (002)//Nb (0 (1) over bar1). The Nb3Sn/Nb interface of thin grains has a large lattice mismatch, 12.3%, between Nb (0 (1) over bar1) and Nb3Sn (002) and a high density of misfit dislocations as observed by HR-STEM. Based on our microstructural analyses of the thin grains, we conclude that the thin regions are probably a result of a slow interfacial migration with this particular OR. The Sn-deficient regions are seen to form initially at the Nb3Sn/Nb interface and remain in the grains due to the slow diffusion of Sn in bulk Nb3Sn. The formation of Sn-deficient regions and the effects of interfacial energies on the formation of Sn-deficient regions at different interfaces are estimated by first-principles calculations. The finding of ORs at the Nb3Sn/Nb interface provides important information about the formation of imperfections in Nb3Sn coatings, such as large thin-regions and Sn-deficient regions, which are critical to the performance of Nb3Sn SRF cavities for accelerators.