Molecular and Microstructure Scale Models of CVD Diamond Growth

摘要

This project developed atomistic and microstructural models for the growth of polycrystalline thin films. The atomistic simulations were based upon the kinetic Monte Carlo method and employed experimental and first-principles data for different surface reactions. The models predict the atomic structure of the film, the surface structure, point defect incorporation and the growth rate of different surfaces. The microstructural models employ the atomistic simulation predictions of growth rate for different surfaces to track the evolution of an ensemble of 1000 grains during film growth under a wide range of growth conditions. This model predicts the grain structure, grain size, surface roughness, crystallographic texture, etc. Both of these models were also used to show how to optimize diamond film growth.