Onset of The Local Magnetic Moment on Nb in Zirconia

Abstract

The CASTEP ab initio quantum mechanical program, employing density functional theory and ultrasoft pseudopotentials, is used to study crystal and electronic structure of zirconium, zirconia and Zr3NbO8 compound. It has been found that it is essential to perform spin polarized calculations for these compounds since zirconium niobium compound becomes magnetic when oxidized. Although only theoretical studies are described, it is suggested that the onset of magnetic moment on Nb when Zr-Nb alloy oxidizes may be potentially used in non-destructive testing of the corrosion.