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Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd3 (M = Mg, In, Tl)

  • Solid State and Materials
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Abstract

Based on results from density-functional calculations we present an interesting and unusual mechanism for a structural change in a certain class of intermetallic compounds that can be induced through hydrogen absorption. Through an atomic rearrangement, palladium-rich intermetallic compounds MPd3 (M = Mg, In, Tl) can change the structure from a tetragonal ZrAl3 or TiAl3 type to a cubic AuCu3 type structure. Within the density-functional calculations we study a possible reaction pathway via a gliding of atomic layers with and without the presence of hydrogen. Subsequently, we argue that H-Pd interactions can be held responsible for the structural change upon hydrogen uptake, and that entropic and packing effects can explain the existence of the lower-symmetric structures in the absence of hydrogen.

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Author notes

  1. A. Sayede

    Present address: UCCS - UMR CNRS 8181, Fédération Chevreul - FR CNRS 2638, Université d’Artois, Faculté des Sciences Jean Perrin, 62307, Lens, France

Authors and Affiliations

  1. Department of Chemistry, University of Saarland, 66123, Saarbrücken, Germany

    N. Kunkel, J. Sander, N. Louis, Y. Pang, L. M. Dejon, F. Wagener, Y. N. Zang, A. Sayede, M. Bauer, M. Springborg & H. Kohlmann

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  1. N. Kunkel
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  2. J. Sander
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  3. N. Louis
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  4. Y. Pang
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  5. L. M. Dejon
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  6. F. Wagener
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  7. Y. N. Zang
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  8. A. Sayede
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  9. M. Bauer
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  10. M. Springborg
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  11. H. Kohlmann
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Corresponding author

Correspondence to M. Springborg.

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Kunkel, N., Sander, J., Louis, N. et al. Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd3 (M = Mg, In, Tl). Eur. Phys. J. B 82, 1–6 (2011). https://doi.org/10.1140/epjb/e2011-10916-5

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  • DOI: https://doi.org/10.1140/epjb/e2011-10916-5

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