New preprint announcement

I am excited to let you know about another manuscript that we have just made public on arXiv:2406.15174 entitled “Ab initio modeling of superconducting alloys“. For years, the challenge of modeling the thermodynamics of superconducting alloys and accurately evaluating their physical properties has been a significant hurdle in solid-state physics and chemistry. To address this, we have developed an ab initio thermodynamic statistical method: the Extended Generalized Quasichemical Approximation (EGQCA).

EGQCA enables precise predictions of various properties of superconducting alloys, including critical temperature and electron-phonon coupling parameters, based on composition and crystal growth conditions. This method computes cluster occurrence probabilities that minimize the overall mixing Gibbs free energy, while directly incorporating chemical ordering, lattice distortions, and vibrational contributions.

As a proof of concept, we applied EGQCA to Al-doped MgB2 and niobium alloys with titanium and vanadium, achieving remarkable agreement with experimental data. We also modeled the near-room temperature sodalite-like Y1−xCaxH6 superconducting solid solution, demonstrating EGQCA’s promising potential for designing high-Tc superhydride alloys in silico.

Our approach facilitates high-throughput screening of complex superconducting solid solutions, offering valuable insights into the synthesis, thermodynamics, and physical properties of these materials.