Reactive force field simulations of silicon clusters

Abstract

The fast and continuous growth of multidisciplinary approaches, consisting of the combination of various experimental techniques and computational methods tuned on purpose to depict and predict material properties and performance, is motivated by the need to design new superior devices for effective applications in a great variety of industrial sectors. This strategy not only produces excellent results but is also fundamental to drive the research towards innovative and cost-effective production systems. In this short review we outline the major steps of our theoretical modelling activity connected to the experimental gas-phase synthesis of silicon nanoparticles (SiNPs) in plasmas reactors, limiting the discussion to the long-scale simulations based on the classical reactive description (ReaxFF methodology) for reproducing the whole process, perturbations included. The huge computational workload at the quantum chemistry level, required to prepare the training data, calibrate the parameters and validate the procedure, is not reported for the sake of conciseness. The excellent agreement of the simulations results with the experimental data and the sound explanations of the observed phenomena suggest that the ReaxFF-based paradigm is a reliable approach capable of studying these types of materials on time and size scales corresponding to realistic scenarios. Major steps of the theoretical modelling activity connected to the experimental gas-phase synthesis of silicon nanoparticles (SiNPs) in plasmas reactors.

Keywords

• nucleation and growth
• multi-scale modeling
• dft
• reaxff
• sintering
• plasma reactor