Hydrogen accommodation in α-iron and nickel

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dc.contributor.authorFullarton, MLen_AU
dc.contributor.authorVoskoboinikov, REen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.date.accessioned2016-08-14T23:13:52Zen_AU
dc.date.available2016-08-14T23:13:52Zen_AU
dc.date.issued2014-02-25en_AU
dc.date.statistics2016-08-15en_AU
dc.description.abstractAb initio calculations have been used to study the effects of hydrogen on vacancy concentrations in αα-Fe and Ni. The presence of H interstitials aided vacancy formation in both metals but via two different mechanisms. In αα-Fe, trapping of H by a vacancy is favourable. However binding of further hydrogen atoms was not predicted to proceed. The thermal equilibrium concentration of H interstitials in comparison to vacancies in αα-Fe is many orders of magnitude higher over a wide temperature range. Excessive H interstitials in solid solution facilitate vacancy formation, lowering the required energy by 0.79 eV (down to 1.41 eV). In Ni, a single H interstitial is not expected to have an impact on the vacancy population, increasing the vacancy formation energy by 0.32 eV. Two bound H interstitials however are predicted to decrease the vacancy formation energy by 0.52 eV with expected arrangement along a 〈〈1 1 1〉〉 direction around the vacancy. The calculations show reasonable agreement with experimental data when comparing crystal lattice contractions of the pure metals and predicted melting temperature of the Me–H alloys. © 2013, Elsevier B.V.en_AU
dc.identifier.citationFullarton, M. L., Voskoboinikov, R. E., & Middleburgh, S. C. (2014). Hydrogen accommodation in α-iron and nickel. Journal of Alloys and Compounds, 587, 794-799. doi:10.1016/j.jallcom.2013.10.169en_AU
dc.identifier.govdoc6939en_AU
dc.identifier.issn0925-8388en_AU
dc.identifier.journaltitleJournal of Alloys and Compoundsen_AU
dc.identifier.pagination794-799en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jallcom.2013.10.169en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7297en_AU
dc.identifier.volume587en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectHydrogenen_AU
dc.subjectVacanciesen_AU
dc.subjectMetalsen_AU
dc.subjectAtomsen_AU
dc.subjectThermal equilibriumen_AU
dc.subjectEnergyen_AU
dc.titleHydrogen accommodation in α-iron and nickelen_AU
dc.typeJournal Articleen_AU
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