Liquid alumina: detailed atomic coordination determined from neutron diffraction data using empirical potential structure refinement

C Landron; L Hennet; T E Jenkins; G N Greaves; J P Coutures; A K Soper

doi:10.1103/PhysRevLett.86.4839

Liquid alumina: detailed atomic coordination determined from neutron diffraction data using empirical potential structure refinement

Phys Rev Lett. 2001 May 21;86(21):4839-42. doi: 10.1103/PhysRevLett.86.4839.

Authors

C Landron¹, L Hennet, T E Jenkins, G N Greaves, J P Coutures, A K Soper

Affiliation

¹ Centre de Recherches sur les Matériaux à Haute Température, 45071, Orléans Cedex 2, France.

PMID: 11384361
DOI: 10.1103/PhysRevLett.86.4839

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.