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@ARTICLE{Wu:624400,
      author       = {Wu, Chengguang and Gong, Yilun and Liu, Chang and Li,
                      Xuehan and Gizer, Gökhan and Pistidda, Claudio and
                      Körmann, Fritz and Ma, Yanming and Neugebauer, Jörg and
                      Raabe, Dierk},
      title        = {{H}ydrogen accommodation and its role in lattice symmetry
                      in a {T}i{N}b{Z}r medium-entropy alloy},
      journal      = {Acta materialia},
      volume       = {288},
      issn         = {1359-6454},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PUBDB-2025-00869},
      pages        = {120852},
      year         = {2025},
      abstract     = {Refractory medium/high-entropy alloys (M/HEAs) are emerging
                      as promising alternative materials for hydrogen storage and
                      hydrogen combustion engines due to their favorable
                      thermodynamic and kinetic conditions for hydrogen
                      accommodation (for the former) and promising
                      high-temperature mechanical properties (for the latter). A
                      better understanding of hydrogen-metal interactions is
                      necessary to advance the development of this material class,
                      thus helping leverage hydrogen-based applications. Here we
                      reveal the microstructural evolution of a TiNbZr MEA by
                      in-situ synchrotron high-energy X-ray diffraction (HEXRD)
                      during hydrogenation in pure H2 gas at atmospheric pressure.
                      At 500 °C, dissolved hydrogen atoms gradually expand the
                      crystal lattice isotropically, and the body-centered cubic
                      crystal remains stable up to a hydrogen concentration of
                      ∼46.4 $at.\%.$ The thermodynamics of hydrogen
                      accommodation associated with experimental observations in
                      the crystal lattice is elucidated using density functional
                      theory (DFT). The calculations suggest that tetrahedral
                      interstitial sites are the thermodynamically favorable
                      positions for hydrogen accommodation in both cases (i) for a
                      single hydrogen in the special quasirandom structure
                      supercell and (ii) at a high hydrogen concentration (∼45.4
                      $at.\%).$ In the latter case, hydrogen interstitials are
                      randomly distributed on the tetrahedral sites. Upon cooling,
                      it is observed that the body-centered cubic lattice
                      transforms to a body-centered tetragonal structure. The DFT
                      calculations show that this change is related to the
                      ordering distribution of hydrogen interstitials within the
                      TiNbZr lattice. By combining in-situ HEXRD experiments and
                      DFT calculations, the study provides fundamental insights
                      into hydrogen accommodation in the interstitial positions
                      and its impact on the lattice symmetry in TiNbZr MEA.},
      cin          = {FS DOOR-User / Hereon},
      ddc          = {670},
      cid          = {$I:(DE-H253)FS_DOOR-User-20241023$ /
                      I:(DE-H253)Hereon-20210428},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / FS-Proposal: I-20211077
                      (I-20211077) / DFG project G:(GEPRIS)388544551 - Design und
                      mechanische Eigenschaften chemisch-komplexer Legierungen:
                      von Zwillings-induzierter Plastizität zu bidirektionaler
                      transformations-induzierter Plastizität (MULTI-TRIP CCAs)
                      (388544551)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(DE-H253)I-20211077 /
                      G:(GEPRIS)388544551},
      experiment   = {EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001437968100001},
      doi          = {10.1016/j.actamat.2025.120852},
      url          = {https://bib-pubdb1.desy.de/record/624400},
}