Hydrogen in the approximant i-TiZrHf: The energy state, charge, and diffusion
2010 (English)In: PHYSICS OF THE SOLID STATE, ISSN 1063-7834, Vol. 52, no 6, 1111-1114 p.Article in journal (Refereed) Published
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.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-57387DOI: 10.1134/S1063783410060016ISI: 000278411100001OAI: oai:DiVA.org:liu-57387DiVA: diva2:325567