Searching for ductile superconducting Heusler X2YZ compounds

TL;DR

This study combines ab initio calculations and machine learning to identify ductile Heusler compounds with potential superconductivity above 10 K, expanding the known family of superconductors.

Contribution

It introduces a comprehensive computational and machine learning approach to discover new superconducting Heusler compounds with high critical temperatures and ductility.

Findings

Identified 8 hypothetical Heusler materials with Tc > 10 K.

Most candidate materials are predicted to be highly ductile.

Universal behaviors in superconducting and elastic properties were observed.

Abstract

Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be superconducting. With this in mind, we perform an extensive study of the superconducting and elastic properties of the cubic (full-)Heusler family. Starting from thermodynamically stable compounds, we use ab initio methods for the calculation of the phonon spectra, electron-phonon couplings, superconducting critical temperatures and elastic tensors. By analyzing the statistical distributions of these properties and comparing them to anti-perovskites we recognize universal behaviors that should be common to all conventional superconductors while others turn out to be specific to the material family. The resulting data is used to train interpretable and predictive machine learning models, that are used to extend our knowledge of superconductivity in Heuslers and to provide an interpretation of our results. In total, we discover a total of 8 hypothetical materials with critical temperatures above 10 K, to be compared with the current record of Tc = 4.7 K in this family. Furthermore, we expect most of these materials to be highly ductile, making them potential candidates for the manufacture of wires and tapes for superconducting magnets.