title: Structure of molten yttrium aluminates: a neutron diffraction study.
abstract: We used the aerodynamic levitation technique combined with CO2laser heating to study the structure of liquid yttrium aluminates above their melting 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 initio molecular 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.
authors.affiliation: Centre de Recherche sur les Matériaux à Haute Température, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orléans cedex 2, France. Institut Laue-Langevin, 6 rue Jules Horowitz, BP48 Grenoble cedex 9, France.
authors.forename: V
authors.initials: V
authors.lastname: Cristiglio
authors.forename: L
authors.initials: L
authors.lastname: Hennet
authors.forename: G J
authors.initials: GJ
authors.lastname: Cuello
authors.forename: I
authors.initials: I
authors.lastname: Pozdnyakova
authors.forename: M R
authors.initials: MR
authors.lastname: Johnson
authors.forename: H E
authors.initials: HE
authors.lastname: Fischer
authors.forename: D
authors.initials: D
authors.lastname: Zanghi
authors.forename: Q Vu
authors.initials: QV
authors.lastname: Van
authors.forename: M C
authors.initials: MC
authors.lastname: Wilding
authors.forename: G N
authors.initials: GN
authors.lastname: Greaves
authors.forename: D L
authors.initials: DL
authors.lastname: Price