MOLECULAR-DYNAMICS SIMULATION OF THE ALPHA-AL2O3 LATTICE - DYNAMIC PROPERTIES

Molecular dynamics simulation of the alpha-Al2O3 crystal was performed . Structural, thermodynamical and vibrational properties were determin ed by using a modified shell model. In this model, the energy conserva tion was ensured very accurately by assigning a small mass to each she ll and treating them as dynamic variables. Simulation results were com pared with experimental data, particularly with inelastic neutron scat tering experiments giving the density of phonon states. Calculated str uctural and thermodynamical properties were in very good agreement wit h data obtained from the literature. Inelastic neutron scattering expe riments were performed; calculated phonon characteristics compared ver y well with these experimental results.