Classical molecular-dynamics simulations were made of body-centered cubic and β-Ta thin films. Thermal PVD film growth, surface roughness, argon ion bombardment, phase stability and transformation, vacancy and adatom diffusion and thermal relaxation kinetics were considered. Distinct differences between the two structures were observed, including a complex vacancy diffusion mechanism in β-Ta. Embedded atom method potentials, which were fitted to body-centered cubic properties, were used to model the Ta-Ta interactions. In order to verify the application of these potentials to the more complex β-Ta structure, density functional theory calculations were also performed.

Thin Ta Films: Growth, Stability, and Diffusion Studied by Molecular-Dynamics Simulations. Klaver, P., Thijsse, B.: Thin Solid Films, 2002, 413[1-2], 110-20