Journal Article

PUBDB-2025-00869

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydrogen accommodation and its role in lattice symmetry in a TiNbZr medium-entropy alloy

Wu, C.Extern* ; Gong, Y. (Corresponding author) ; Liu, C. ; Li, X. ; Gizer, G.Extern* ; Pistidda, C.Extern* ; Körmann, F. ; Ma, Y. (Corresponding author)Extern* ; Neugebauer, J. ; Raabe, D.Extern*

2025
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.actamat.2025.120852  doi:10.3204/PUBDB-2025-00869

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.

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Contributing Institute(s):

1. FS DOOR-User (FS DOOR-User)
2. Helmholtz-Zentrum Hereon (Hereon)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. FS-Proposal: I-20211077 (I-20211077) (I-20211077)
3. 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) (388544551)

Experiment(s):

1. PETRA Beamline P02.1 (PETRA III)

Appears in the scientific report 2025

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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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