$\textit{Ab Initio}$ Study of Antisite Defects in Nb$_3$Sn: Phase Diagram and Impact on Superconductivity

TL;DR

This study uses ab initio calculations to explore antisite defects in Nb$_3$Sn, revealing their effects on phase stability and superconducting transition temperature, which informs improved fabrication of superconducting cavities.

Contribution

It provides the first ab initio phase diagram of Nb-Sn, analyzes antisite defect effects on superconductivity, and suggests modifications to growth processes for better Nb$_3$Sn SRF performance.

Findings

Antisite defects influence the density of states near the Fermi level.

The phase diagram near grain boundaries may differ from bulk.

Tc varies with stoichiometry, including tin-rich compositions.

Abstract

Antisite defects play a critical role in Nb$_3$Sn superconducting radio frequency (SRF) cavity physics. Such defects are the primary form of disorder in Nb$_3$Sn, and are responsible for stoichiometry variations, including experimentally observed tin-depleted regions within grains and tin-rich regions around grain boundaries. But why they cluster to form regions of different stoichiometries and how they affect the SRF properties of Nb$_3$Sn cavities are not fully understood. Using $\textit{ab initio}$ techniques, we calculate the A15 region of the Nb-Sn phase diagram, discuss a possible modification to the phase diagram near grain boundaries, and calculate $T_c$ as a function of stoichiometry, including experimentally inaccessible tin-rich stoichiometry. We find that the impact of antisite defects on the density of states near the Fermi-level of Nb$_3$Sn plays a key role in determining many of their properties. These results improve our understanding of the obstacles facing Nb$_3$Sn SRF systems, and how modified growth processes might overcome them.