Dresden 2026 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 80: Focus Session: High-Temperature Superconductivity in Hydride Materials at High Pressures (joint session TT/DS)
TT 80.9: Talk
Thursday, March 12, 2026, 18:30–18:45, HSZ/0003
Computational modeling of disordered hydride superconductors — •Pedro Nunes Ferreira1, Luiz Tadeu Fernandes Eleno2, and Christoph Heil1 — 1Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI Graz, 8010, Graz, Austria — 2Departamento de Engenharia de Materiais, Escola de Engenharia de Lorena, Universidade de São Paulo, Lorena, Brazil
Designing and optimizing novel hydride superconductors requires methods that accurately treat realistic chemical disorder. In this talk, I will present an ab initio thermodynamic framework, the extended generalized quasichemical approximation (EGQCA), tailored to the modeling of superconducting alloys, especially high-Tc superhydrides. EGQCA enables the prediction of any computationally accessible property, such as Tc and electron-phonon coupling, as a function of composition using only a small set of supercell calculations, making it particularly well suited for complex hydrogen-rich materials. I will illustrate its capabilities with applications to high-Tc superhydrides at high pressure, as well as defective hydrides stabilized at ambient pressure. Finally, I will discuss how EGQCA opens the door to high-throughput design and screening of disordered superconductors, with the potential to significantly advance hydride superconductivity research.
Keywords: Superconductivity; Hydride materials; DFT; Electron-phonon physics; Alloys