Classical molecular dynamics simulations were made of body-centered cubic and β-Ta thin films. Thermal PVD film growth, surface roughness, Ar-ion bombardment, phase stability and transformation, vacancy and adatom diffusion, and thermal relaxation kinetics were considered. Distinct differences between the 2 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 Ta-Ta interactions. In order to verify the applicability 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. P.Klaver, B.Thijsse: Thin Solid Films, 2002, 413[1-2], 110-20