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dc.contributor.authorLumley, SC-
dc.contributor.authorMurphy, ST-
dc.contributor.authorBurr, PA-
dc.contributor.authorGrimes, RW-
dc.contributor.authorChard-Tuckey, PR-
dc.contributor.authorWenman, MR-
dc.identifier.citationLumley, S. C., Murphy, S. T., Burr, P. A., Grimes, R. W., Chard-Tuckey, P. R., & Wenman, M. R. (2013). The stability of alloying additions in Zirconium. Journal of Nuclear Materials, 437(1-3), 122-129. doi:10.1016/j.jnucmat.2013.01.335en_AU
dc.description.abstractThe interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based intermetallic compounds, including multiple Laves phase structures and solutions of alloying additions in both α and β -Zr were investigated. The thermodynamic driving forces in this system can be correlated with trends in atomic radii and the relative electronegativities of the different species. Formation energies of Fe, Ni and Sn based intermetallic compounds were found to be negative, and the Zr2FeZr2Fe and Zr2NiZr2Ni intermetallics were metastable. Most elements displayed negative energies of solution in β-Zr but positive energies in the α-phase, with the exception of Sn (which was negative for both) and Y (which was positive for both). Solutions formed from intermetallics showed a similar trend. © 2013, Elsevier B.V.en_AU
dc.subjectIntermetallic compoundsen_AU
dc.subjectLaves phasesen_AU
dc.subjectAtomic radiien_AU
dc.titleThe stability of alloying additions in zirconiumen_AU
dc.typeJournal Articleen_AU
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