Hydrogen solubility in zirconium intermetallic second phase particles

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dc.contributor.authorBurr, PAen_AU
dc.contributor.authorMurphy, STen_AU
dc.contributor.authorLumley, SCen_AU
dc.contributor.authorWenman, MRen_AU
dc.contributor.authorGrimes, RWen_AU
dc.date.accessioned2015-09-28T06:07:55Zen_AU
dc.date.available2015-09-28T06:07:55Zen_AU
dc.date.issued2013-11-01en_AU
dc.date.statistics2015-09-16en_AU
dc.description.abstractThe enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in α-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V, offer lower energy, more stable sites for H than α-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr, Fe)2, Zr2(Fe, Ni) and Zr(Nb, Fe)2 are also discussed. © 2013, Elsevier B.V.en_AU
dc.identifier.citationBurr, P. A., Murphy, S. T., Lumley, S. C., Wenman, M. R., & Grimes, R. W. (2013). Hydrogen solubility in zirconium intermetallic second phase particles. Journal of Nuclear Materials, 443(1-3), 502-506. doi:10.1016/j.jnucmat.2013.07.060en_AU
dc.identifier.govdoc6073en_AU
dc.identifier.issn0022-3115en_AU
dc.identifier.issue1-3en_AU
dc.identifier.journaltitleJournal of Nuclear Materialsen_AU
dc.identifier.pagination502-506en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jnucmat.2013.07.060en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6228en_AU
dc.identifier.volume443en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectZirconium alloysen_AU
dc.subjectNuclear fuelsen_AU
dc.subjectCopperen_AU
dc.subjectNickelen_AU
dc.subjectCrystal latticesen_AU
dc.subjectZircaloy 4en_AU
dc.titleHydrogen solubility in zirconium intermetallic second phase particlesen_AU
dc.typeJournal Articleen_AU
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