title: Nitridation of Al2O3 surfaces: chemical and structural change triggered by oxygen desorption.
abstract: We present theoretical investigations that clarify elemental nitridation processes of corundum Al2O3(0001) and (1102) surfaces. The calculations within the density functional theory framework reveal that the structures with substitutional N atoms beneath the surface are stabilized under nitridation conditions. We also find that the desorption of O atoms at the topmost layer induces outward diffusion of O atoms as well as inward diffusion of N atoms, leading to the transformation into AlN films. The kinetic Monte Carlo simulations in conjunction with density functional theory results indeed observe a dependence of these chemical and structural changes on temperature and pressure.
authors: Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu 514-8507, Japan. akiyama@phen.mie-u.ac.jp
authors: Toru
authors: T
authors: Akiyama
authors: Yasutaka
authors: Y
authors: Saito
authors: Kohji
authors: K
authors: Nakamura
authors: Tomonori
authors: T
authors: Ito