Journal Article

PUBDB-2026-01461

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydrogen uptake and hydride formation in Al CoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study

Körmann, F. (Corresponding author) ; Ikeda, Y. ; Glazyrin, K.XFEL.EU*DESY* ; Bykov, M.Extern* ; Spektor, K.Extern*DESY* ; Bhat, S.Extern*DESY* ; Gugin, N.Extern* ; Bochkarev, A. ; Lysogorskiy, Y. ; Grabowski, B. ; Yusenko, K.Extern* ; Drautz, R.

2026
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.actamat.2026.122300  doi:10.3204/PUBDB-2026-01461

Abstract: 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 AlCoCrFeNi HEAs. In H as a pressure-transmitting medium, the FCC Al$_{0.3}$CoCrFeNi alloy forms hydrides at ambient temperature above 3 GPa, whereas the Al-rich B$_2$ AlCoCrFeNi 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 B$_2$ ordering as a strong secondary effect.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-D (FS-PETRA-D)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)541649719 - Nahordnung, Phasenstabilität und Defekte in chemisch komplexen Legierungen (541649719) (541649719)
4. DFG project G:(GEPRIS)569255040 - Einfluss von Gitterschwingungen und Magnetismus auf die lokale chemische Ordnung in VCoNi- und CrCoNi-Legierungen (569255040) (569255040)
5. DFG project G:(GEPRIS)519607530 - Computergestütztes Design von Laves-Phasen-Legierungen als Wasserstoffspeicher (519607530) (519607530)
6. DFG project G:(GEPRIS)409476157 - SFB 1394: Strukturelle und chemische atomare Komplexität – Von Defekt-Phasendiagrammen zu Materialeigenschaften (409476157) (409476157)
7. FS-Proposal: I-20230202 (I-20230202) (I-20230202)
8. FS-Proposal: I-20220244 (I-20220244) (I-20220244)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)
2. PETRA Beamline P61.2 (PETRA III)

Appears in the scientific report 2026

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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