Abstract
Molecular dynamics is an atomistic tool that is able to treat dynamics of atom/molecules/cluster assemblies mainly in the condensed and liquid phases. The goal of the present article is to provide a new methodology for describing all phenomena of plasma processing and beyond such as gas phase chemistry as well. Simulations of condensed matter and liquid processes by molecular dynamics are now readily accessible provided the interaction potentials are available, so quantitative parameters can be deduced as diffusion coefficient, … The situation is less clear for gas phase processes while they operate on larger space and time scales than for condensed phases and at lower specie densities. The present article is proposing a new methodology for describing plasma core interactions in taking into account experimental space and time scales. This is illustrated on a plasma sputtering process and deposition in a single simulation.
Highlights
Multiscale modeling of plasma processing and more generally of chemical processing can be considered as a “holy Grail” quest
Molecular Dynamics simulations (MDs) capabilities in materials science are increasing with the availability of new reactive many-body potentials, macroscopic parameters are readily accessible and comparison with experiments is more and more efficient
In the present article, when highlighting that considering the collision number in both MDS and experiments, a direct link can be established between MDS and experimental results allowing recovery of macroscopic time dependent coefficients
Summary
Multiscale modeling of plasma processing and more generally of chemical processing can be considered as a “holy Grail” quest. The geometry of the deposition/etching/treatment reactor and the associated operating parameters directly affect the chemical composition of the gas/plasma and the temperature at the growth surface, if any. The properties are, in turn, controlled by both atomic- and microstructural-scale features. This approach provides the missing link between chemical vapor deposition reactor design/operating conditions and the material structure/properties in the case of film growth. Kinetic Monte-Carlo methods are relevant for describing a wide range of time and space scales [9, 12, 16, 22,23,24,25], including plasma materials processing reactors [26,27,28]. MDs are highly demanding computational resources while “exactly” solving Newton or Langevin equations of motion, which, a priori prevents to reach long time dynamics without including additional
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