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Porous films of tantalum (Ta) and its oxides exhibit numerous properties suitable for high surface area applications, mainly in the semiconductor and bio-implant industries. Such films can be developed by Ta nanoparticle deposition using DC magnetron sputtering with gas aggregation. In order to engineer films of desirable properties, accurate control and in-depth understanding of the processes and parameters of nanoparticle growth, deposition and coalescence are crucial. Of utmost importance is to control the film’s porosity, since it determines many of the other physical properties. To this end, we performed a number of classical Molecular Dynamics simulations to study the coalescence of two or more Ta nanoparticles. Temperature, relative size and crystallographic orientation, defect content, degree of crystallinity and deposition rate effects were taken into account, and a mapping of the sintering processes was acquired. A broad range of possible interaction mechanisms were observed, from simple nanoparticle reorientation in order to achieve epitaxial configuration, to atomic adsorption, neck formation, twinning within the nanoparticles and full consolidation into a single, larger nanoparticle. The parameters studied are directly linked to experimental deposition parameters; therefore, fitting them accordingly can lead to growth of films with bespoke properties.

Functionally graded materials offer a way to improve the physical and chemical properties of thin films and coatings for different applications in the nanotechnology and biomedical fields. In this work, design and assembly of nanoporous tantalum films with a graded oxidation profile perpendicular to the substrate surface are reported. These nanoporous films are composed of size-selected, amorphous tantalum nanoparticles, deposited using a gas-aggregated magnetron sputtering system, and oxidized after coalescence, as samples evolve from mono- to multi-layered structures. Molecular dynamics computer simulations shed light on atomistic mechanisms of nanoparticle coalescence, which govern the films porosity. Aberration-corrected (S) TEM, GIXRD, AFM, SEM, and XPS were employed to study the morphology, phase and oxidation profiles of the tantalum nanoparticles, and the resultant films. Design and assembly of tantalum nanoparticle porous films with a graded oxidation profile perpendicular to the substrate surface were fabricated by magnetron-sputter inert-gas aggregation system. At the top-most layers of the film, the larger free-surface areas of nanoparticles enable the formation of thermodynamically stable Ta2O5.

Physical vapor deposition, in combination with gas-aggregation (PVD-GA), is a controllable method for creation of diverse nanoparticle structures. Given the size effects that dominate the physics of nanoparticles, a particular advantage of the PVD-GA technique is the compatibility with in situ mass filtering of the nanocluster beam.In the current work, PVD-GA has been utilized to deposit Ag and Si nanoparticles. Nanoparticles were analyzed using in situ quadrupole mass spectrometry (charge/mass ratio), atomic force microscopy (nanoparticle height), and transmission electron microscopy (nanocluster diameter & crystallinity). The results for particle size distribution were cross-correlated, with excellent agreement.Different growth methods & conditions were explored, resulting in controlled differences in the measured particle size distributions and surface coverage. A novel growth configuration utilizing a conventional sputter source in combination with a linear magnetron allowed a significant (fivefold) increase in Ag cluster yield.