3 papers
cond-mat.mtrl-sci2025
Hydrogen absorption in intermetallic compounds from first principles
Olivier Nadeau, Romuald Béjaud, Lucas Baguet +3
Intermetallic compounds such as {AB} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capac…
cond-mat.mtrl-sci2024
Machine learning assisted canonical sampling (MLACS)
Aloïs Castellano, Romuald Béjaud, Pauline Richard +8
The acceleration of material property calculations while maintaining ab initio accuracy (1 meV/atom) is one of the major challenges in computational physics. In this paper, we intr…
cond-mat.mtrl-sci2013
Hydrogen diffusion in the proton conductor Gd-doped barium cerate
Jessica Hermet, Marc Torrent, François Bottin +2
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by d…