Hydrogen uptake and hydride formation in AlxCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study
This study combines high-pressure experiments, density-functional theory, and a universal interatomic potential to reveal that aluminum suppresses hydrogen uptake and hydride formation in AlxCoCrFeNi high-entropy alloys primarily through increased solution energies and interstitial site destabilization, with B2 crystal ordering acting as a secondary inhibitory factor.
Fritz Körmann, Yuji Ikeda, Konstantin Glazyrin, Maxim Bykov, Kristina Spektor, Shrikant Bhat, Nikita Y. Gugin, Anton Bochkarev, Yury Lysogorskiy, Blazej Grabowski, Kirill V. Yusenko, Ralf Drautz2026-03-19🔬 cond-mat.mtrl-sci