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arXiv · 1912.07576

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

Nathan S. Sitaraman·Jared Carlson·Alden R. Pack·Ryan D. Porter·Matthias U. Liepe·Mark K. Transtrum·Tomás A. Arias
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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.

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Nathan S. Sitaraman, Jared Carlson, Alden R. Pack, Ryan D. Porter, Matthias U. Liepe, Mark K. Transtrum, Tomás A. Arias. 2019-12-16. $\textit{Ab Initio}$ Study of Antisite Defects in Nb$_3$Sn: Phase Diagram and Impact on Superconductivity. https://doi.org/10.1103/physrevb.103.115106

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