Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
      • Scientific Reports
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Hydrogen uptake and hydride formation in AlxCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study

F. Körmann, Y. Ikeda, K. Glazyrin, M. Bykov, K. Spektor, S. Bhat, N. Gugin, A. Bochkarev, Y. Lysogorskiy, B. Grabowski, K. Yusenko, R. Drautz

Acta Materialia, 313, 122300, (2026)

DOI: 10.1016/j.actamat.2026.122300

Download: BibTEX

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 Al0.3CoCrFeNi and AlCoCrFeNi HEAs. In H as a pressure-transmitting medium, the FCC Al0.3CoCrFeNi alloy forms hydrides at ambient temperature above 3 GPa, whereas the Al-rich B2 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 B2 ordering as a strong secondary effect.

back
{"type":"article", "name":"f.körmann20267", "author":"F. Körmann and Y. Ikeda and K. Glazyrin and M. Bykov and K. Spektor and S. Bhat and N. Gugin and A. Bochkarev and Y. Lysogorskiy and B. Grabowski and K. Yusenko and R. Drautz", "title":"Hydrogen uptake and hydride formation in AlxCoCrFeNi highentropy alloys: Firstprinciples, universalpotential, and experimental study", "journal":"Acta Materialia", "volume":"313", "OPTnumber":"", "OPTmonth":"7", "year":"2026", "OPTpages":"122300", "OPTnote":"", "OPTkey":"High-entropy alloys; Hydrogen solubility; Hydride formation; Density functional theory; High-pressure experiments", "DOI":"10.1016/j.actamat.2026.122300"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N