Crystal structure, thermodynamics, magnetics and disorder properties of Be–Fe–Al intermetallics

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dc.contributor.authorBurr, PAen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.contributor.authorGrimes, RWen_AU
dc.date.accessioned2019-09-03T06:13:59Zen_AU
dc.date.available2019-09-03T06:13:59Zen_AU
dc.date.issued2015-08-05en_AU
dc.date.statistics2019-09-01en_AU
dc.description.abstractThe elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled with phonon density of states calculations to capture temperature effects. A novel structure and composition were identified for the Be–Fe binary ε phase. In absence of Al, FeBe5 is predicted to form at equilibrium above ∼1100 K, while the ε phase is stable only below ∼1500 K, and FeBe2 is stable at all temperatures below melting. Small additions of Al are found to stabilise FeBe5 over FeBe2 and ε, while at high Al content, AlFeBe4 is predicted to form. Deviations from stoichiometric compositions are also considered and found to be important in the case of FeBe5 and ε. The propensity for disordered vs ordered structures is also important for AlFeBe4 (which exhibits complete Al–Fe disordered at all temperatures) and FeBe5 (which exhibits an order–disorder transition at ∼950 K). © 2015 Elsevier B.V.en_AU
dc.identifier.citationBurr, P. A., Middleburgh, S. C., & Grimes, R. W. (2015). Crystal structure, thermodynamics, magnetics and disorder properties of Be–Fe–Al intermetallics. Journal of Alloys and Compounds, 639, 111-122. doi:10.1016/j.jallcom.2015.03.101en_AU
dc.identifier.govdoc9064en_AU
dc.identifier.issn0925-8388en_AU
dc.identifier.journaltitleJournal of Alloys and Compoundsen_AU
dc.identifier.pagination111-122en_AU
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2015.03.101en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/9063en_AU
dc.identifier.volume639en_AU
dc.language.isoenen_AU
dc.publisherElsevier B.V.en_AU
dc.subjectCrystal structureen_AU
dc.subjectThermodynamicsen_AU
dc.subjectOrder-disorder modelen_AU
dc.subjectPhase transformationsen_AU
dc.subjectDensityen_AU
dc.subjectFunctional analysisen_AU
dc.subjectStoichiometryen_AU
dc.titleCrystal structure, thermodynamics, magnetics and disorder properties of Be–Fe–Al intermetallicsen_AU
dc.typeJournal Articleen_AU
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