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Hydrogen in the approximant i-TiZrHf: The energy state, charge, and diffusion
Nationall University of Science and Technology MISiS, Russia .
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
Nationall University of Science and Technology MISiS, Russia.
2010 (English)In: PHYSICS OF THE SOLID STATE, ISSN 1063-7834, Vol. 52, no 6, 1111-1114 p.Article in journal (Refereed) Published
Abstract [en]

The energy of hydrogen dissolution in different tetrahedral pores of a 1/1 approximant of the icosahedral TiZrHf quasicrystal has been determined in terms of the density functional theory and ab initio pseudopotentials. At low and high degrees of loading of TiZrHf with hydrogen, the charges of atoms involved in the system and the Mayer bond order have been calculated for all possible M-M and M-H pairs. The diffusion coefficient of a single hydrogen atom in the system under study has been estimated numerically.

Place, publisher, year, edition, pages
Springer Science Business Media , 2010. Vol. 52, no 6, 1111-1114 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-57387DOI: 10.1134/S1063783410060016ISI: 000278411100001OAI: diva2:325567
Available from: 2010-06-18 Created: 2010-06-18 Last updated: 2011-02-24

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Isaev, Eyvas
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The Institute of TechnologyTheoretical Physics
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