SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 27: Hydrogen in Materials
MM 27.7: Vortrag
Mittwoch, 29. März 2023, 12:00–12:15, SCH A 215
Ab Initio Simulations of Laves-phase high-entropy alloys for hydrogen storage — •Yuji Ikeda1, Kaveh Edalati2, and Blazej Grabowski1 — 1University of Stuttgart, Stuttgart, Germany — 2Kyushu University, Fukuoka, Japan
High-entropy alloys (HEAs), particularly those in the Laves phases, are promising candidates for hydrogen-storage alloys. Recent experiments have indeed revealed that the equiatomic TiZrCrMnFeNi Laves-phase HEA can work as a hydrogen-storage alloy at room temperature (i.e., without heating) under nearly atmospheric pressure [1,2]. Tuning the compositions of such Laves-phase HEAs should be possible to design hydrogen-storage alloys with more desirable properties. We have demonstrated that ab initio H adsorption energies in TixZr2−xCrMnFeNi become more negative (thus energetically more favorable) on average with increasing the Ti content, consistent with experiments [3]. We will also show how the H adsorption energy depends on the local chemical environment in the Laves-phase HEAs.
[1] P. Edalati, A. Mohammadi, Y. Li, H.-W. Li, R. Floriano, M. Fuji, and K. Edalati, Scr. Mater. 209, 114387 (2022).
[2] P. Edalati, R. Floriano, A. Mohammadi, Y. Li, G. Zepon, H.-W. Li, and K. Edalati, Scr. Mater. 178, 387 (2020).
[3] A. Mohammadi, Y. Ikeda, P. Edalati, M. Mito, B. Grabowski, H.-W. Li, and K. Edalati, Acta Mater. 236, 118117 (2022).