title: Liquid alumina: detailed atomic coordination determined from neutron diffraction data using empirical potential structure refinement.
abstract: The neutron scattering structure factor S(N)(Q) for a 40 mg drop of molten alumina (Al2O3) held at 2500 K, using a laser-heated aerodynamic levitation furnace, is measured for the first time. A 1700 atom model of liquid alumina is generated from these data using the technique of empirical potential structural refinement. About 62% of the aluminum sites are 4-fold coordinated, matching the mostly triply coordinated oxygen sites, but some 24% of the aluminum sites are 5-fold coordinated. The octahedral aluminum sites found in crystalline alpha-Al2O3 occur only at the 2% level in liquid alumina.
authors.affiliation: Centre de Recherches sur les Matériaux à Haute Température, 45071, Orléans Cedex 2, France.
authors.forename: C
authors.initials: C
authors.lastname: Landron
authors.forename: L
authors.initials: L
authors.lastname: Hennet
authors.forename: T E
authors.initials: TE
authors.lastname: Jenkins
authors.forename: G N
authors.initials: GN
authors.lastname: Greaves
authors.forename: J P
authors.initials: JP
authors.lastname: Coutures
authors.forename: A K
authors.initials: AK
authors.lastname: Soper