Influence of Magnesium on hydrogenated ScAl1-xMgx alloys: a theoretical study
2011 (English)In: Computational materials science, ISSN 0927-0256, Vol. 50, no 10, 2848-2853 p.Article in journal (Refereed) Published
Ab initio total energy calculations, based on the projector augmented wave method and the exact mu±n-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 ScAl1-xMgx (0 ≤ x ≤ 0:3) alloys. According to the experiments, ScAl1-xMgx adopts the CsCl structure, and upon hydrogen absorption it decomposes into ScH2 with CaF2 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.
Hydrides, Sc-based alloys, Hydrogen storage materials, First-principles calculations
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-31070DOI: 10.1016/j.commatsci.2011.04.040ISI: 000293486900011ScopusID: 2-s2.0-79959506804OAI: oai:DiVA.org:kth-31070DiVA: diva2:402381
FunderSwedish Research CouncilEU, European Research Council
Updated from submitted to published.2011-03-082011-03-082011-11-18Bibliographically approved