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| Main Authors: | , , , , , , , , , , , |
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| Format: | Preprint |
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2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.17479 |
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| _version_ | 1866917351397523456 |
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| author | Körmann, Fritz Ikeda, Yuji Glazyrin, Konstantin Bykov, Maxim Spektor, Kristina Bhat, Shrikant Gugin, Nikita Y. Bochkarev, Anton Lysogorskiy, Yury Grabowski, Blazej Yusenko, Kirill V. Drautz, Ralf |
| author_facet | Körmann, Fritz Ikeda, Yuji Glazyrin, Konstantin Bykov, Maxim Spektor, Kristina Bhat, Shrikant Gugin, Nikita Y. Bochkarev, Anton Lysogorskiy, Yury Grabowski, Blazej Yusenko, Kirill V. Drautz, Ralf |
| contents | Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory (DFT), and a GRACE universal interatomic potential to investigate hydrogen absorption in Al$_{0.3}$CoCrFeNi and Al$_3$CoCrFeNi HEAs. In H$_2$ as a pressure-transmitting medium, the FCC Al$_{0.3}$CoCrFeNi alloy forms hydrides at ambient temperature above 3 GPa, whereas the Al-rich B2 Al$_3$CoCrFeNi alloy shows no evidence of hydride formation even upon heating at pressures up to 50 GPa. Experiments and calculations show that aluminum suppresses hydrogen uptake by increasing solution energies and destabilizing interstitial sites. The universal potential, employed in the calculations and pretrained on large DFT databases, closely reproduces DFT energetics and demonstrates transferability from the dilute limit to the hydride-forming regime. Simulations further disentangle the roles of local ordering, volume changes, composition, and crystal structure. Overall, our results indicate that hydrogen solubility in Al-containing HEAs is governed primarily by composition, with Al-driven B2 ordering as a strong secondary effect. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_17479 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Hydrogen uptake and hydride formation in Al$_x$CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study Körmann, Fritz Ikeda, Yuji Glazyrin, Konstantin Bykov, Maxim Spektor, Kristina Bhat, Shrikant Gugin, Nikita Y. Bochkarev, Anton Lysogorskiy, Yury Grabowski, Blazej Yusenko, Kirill V. Drautz, Ralf Materials Science Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory (DFT), and a GRACE universal interatomic potential to investigate hydrogen absorption in Al$_{0.3}$CoCrFeNi and Al$_3$CoCrFeNi HEAs. In H$_2$ as a pressure-transmitting medium, the FCC Al$_{0.3}$CoCrFeNi alloy forms hydrides at ambient temperature above 3 GPa, whereas the Al-rich B2 Al$_3$CoCrFeNi alloy shows no evidence of hydride formation even upon heating at pressures up to 50 GPa. Experiments and calculations show that aluminum suppresses hydrogen uptake by increasing solution energies and destabilizing interstitial sites. The universal potential, employed in the calculations and pretrained on large DFT databases, closely reproduces DFT energetics and demonstrates transferability from the dilute limit to the hydride-forming regime. Simulations further disentangle the roles of local ordering, volume changes, composition, and crystal structure. Overall, our results indicate that hydrogen solubility in Al-containing HEAs is governed primarily by composition, with Al-driven B2 ordering as a strong secondary effect. |
| title | Hydrogen uptake and hydride formation in Al$_x$CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.17479 |