By using molecular dynamics simulations and a rigid-ion potential, the vibrational properties of a Σ5 (310)[001] tilt grain boundary were studied. The local density of states and the mean square displacements of the cation and ion sub-lattices were calculated over a wide temperature range. It was found that the local phonon density of states of the sites of the boundary were altered in comparison with the bulk. In general, there was a shift towards lower frequencies in the direction normal to the boundary and towards higher frequencies in the direction parallel to the grain boundary. This anisotropy, which was confirmed by the mean square displacement results, was maintained up to high temperatures. It was also observed that an increase in temperature led to a gradual loosening of the binding of atoms.

Vibrational Properties of a Σ5(310)[001] NiO Grain Boundary - a Local Analysis by Molecular Dynamics Simulation. T.E.Karakasidis: Surface Science, 2002, 515[1], 1-12