Structure of molten yttrium aluminates: a neutron diffraction study

V. Cristiglio, L. Hennet, G. J. Cuello, I. Pozdnyakova, M. R. Johnson, H. E. Fischer, D. Zanghi, Quang Vu Van, Martin Charles Wilding, Neville Greaves, D. L. Price

Research output: Contribution to journalArticlepeer-review


We used the aerodynamic levitation technique combined with CO2 laser heating to study the structure of liquid yttrium aluminates above theirmelting point with neutron diffraction. For various yttria contents, we determined the structure factors and corresponding pair correlation functions describing the short-range order in the liquids. In particular, we derived Al–O and Y–O bond distances and coordination numbers. Experimental data are compared with ab initiomolecular dynamics, carried out using the VASP code where the interatomic forces are obtained from density functional theory. In particular, partial pair correlation functions have been calculated and are in relatively good agreement with the experimental observations.
Original languageEnglish
Pages (from-to)1-11
Number of pages11
JournalJournal of Physics: Condensed Matter
Issue number41
Publication statusPublished - 2007


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