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Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 50, no 10, 2848-2853 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio total energy calculations, based on the projector augmented wave method and the exact muffin-tin orbitals method in combination with the coherent-potential approximation, are used to examine the effect of magnesium on hydrogen absorption/desorption temperature and phase stability of hydrogenated ScAl(1-x)Mg(x) (0 <= x <= 0.3) alloys. According to the experiments, ScAl(1-x)Mg(x) adopts the CsCl structure, and upon hydrogen absorption it decomposes into ScH(2) with CaF(2) structure and Al-Mg with face centered cubic structure. Here we demonstrate that the stability field of the hydrogenated alloys depends sensitively on Mg content and on the microstructure of the decomposed system. For a given microstructure, the critical temperature for hydrogen absorption/desorption increases with Mg concentration.

Place, publisher, year, edition, pages
2011. Vol. 50, no 10, 2848-2853 p.
Keyword [en]
Hydrides, Sc-based alloys, Hydrogen storage materials, First-principles calculations
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-158173DOI: 10.1016/j.commatsci.2011.04.040ISI: 000293486900011OAI: oai:DiVA.org:uu-158173DiVA: diva2:438333
Available from: 2011-09-02 Created: 2011-09-01 Last updated: 2017-12-08Bibliographically approved

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Johansson, BörjeVitos, Levente

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