Parsivald – a new tool for the simulation of thin film growth
The new simulation tool Parsivald addresses the atomistic structure of thin functional films grown by vapor deposition. The acronym PARSIVALD stands for Parallel Atomistic Reaction Simulator for Vapor and Atomic Layer Deposition. Combining the efficiency of Kinetic Monte Carlo approaches with the atomistic accuracy of Molecular Dynamics, the new tool allows simulating the growth of comparably large nanostructures with dimensions of tens of nanometers (up to ~ 109 atoms). Most of the established thin film deposition schemes like PVD, CVD and ALD and deposition on nano structured substrates is covered by Parsivald. In combination with reactor scale process simulations and ab-initio simulations of material properties, Parsivald enables now the full predictive simulation cycle from the reactor conditions to the properties of the grown material.