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Influence of Magnes...
Influence of Magnesium on hydrogenated ScAl1-xMgx alloys : a theoretical study
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- Al-Zoubi, Noura (författare)
- KTH,Tillämpad materialfysik
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- Punkkinen, Marko Patrick John (författare)
- KTH,Materialvetenskap
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- Elsevier BV, 2011
- 2011
- Engelska.
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 50:10, s. 2848-2853
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Hydrides
- Sc-based alloys
- Hydrogen storage materials
- First-principles calculations
- Condensed matter physics
- Kondenserade materiens fysik
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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