In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri, Christoph Heil*

*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in einer FachzeitschriftArtikelBegutachtung


We report the theoretical prediction of two high-performing hydride superconductors BaSiH 8 and SrSiH 8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH 8 and 27 GPa for SrSiH 8, and using the fully anisotropic Migdal-Eliashberg theory, we predict T c’s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH 8Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

Fachzeitschriftnpj Computational Materials
Frühes Online-Datum25 Mai 2022
PublikationsstatusVeröffentlicht - Dez. 2022

ASJC Scopus subject areas

  • Werkstoffmechanik
  • Werkstoffwissenschaften (insg.)
  • Angewandte Informatik
  • Modellierung und Simulation

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