Molecular dynamics simulation of the (0 0 0 1) α-Al 2O 3 and α-Cr 2O 3 surfaces

Abstract

A simple, rigid pair-potential model is applied to investigate the dynamics of the (0 0 0 1) α-Al 2O 3 and α-Cr 2O 3 surfaces using the molecular dynamics technique. The simulations employ a two-stage equilibration process: in the first stage the simulation-cell size is determined via the constant-stress ensemble, and in the second stage the equilibration of the size-corrected simulation cell is continued in the canonical ensemble. The thermal expansion coefficients of bulk alumina and chromia are evaluated as a function of temperature. Furthermore, the surface relaxation and mean-square displacement of the atoms versus depth into the slab are calculated, and their behaviour in the surface region analysed in detail. The calculations show that even moderate temperatures (∼400 °C) give rise to displacements of the atoms at the surface which are similar to the lattice mismatch between α-alumina and chromia. This will help in the initial nucleation stage during thin film growth, and thus facilitate the deposition of α-Al 2O 3 on (0 0 0 1) α-Cr 2O 3 templates.