In search of novel ductile superconductors

Abstract

We performed a first-principles high-throughput screening of the mechanical properties of phonon-mediated superconductors selected from the recent experimentally synthesized superconducting materials database PRX Energy 4, 033012 (2025). We developed the workflows that combine first-principles calculations of elastic constants and generalized stacking fault energies to assess the ductility of superconducting candidates. Starting from the 250 materials identified with promising superconducting critical temperatures, we computed their elastic tensors to evaluate bulk and shear moduli, Pugh's ratio, and Pettifor's ratio from first principles. To further characterize their plastic deformation behavior, we calculated the stacking fault energy and surface energy for selected materials and slip directions, allowing the estimation of Rice's ratio and ductility indicators. We found that several new materials simultaneously exhibit high-T$_c$ and ductility including HfPd$_2$Al, TiRuSb, and ZrNi$_2$Ga with predicted isotropic T$_c$= 6.80K, 12.88K, and 8.23K, respectively. This work offers a quantitative mapping of mechanical performance across a wide range of superconductors and provides a reference to identify new mechanically promising superconductors.