A neural network and molecular dynamics approach for event probability prediction during chemical vapor deposition of a carbon atom on diamond (111) surface.

摘要

Diamond synthesized by chemical vapor deposition (CVD) has vast applications in electronic devices, cutting tools, sensors, and micro-electro-mechanical devices (MEMS) because of its outstanding mechanical properties. A few of them being high hardness, high wear resistance, high thermal conductivity and low compressibility. Carbon atoms form one of the primary growth species in the synthesis of diamond. Molecular dynamics (MD) simulation is a tool used to study this growth mechanism at the atomic scale. However, MD simulations are time consuming and are bound to have statistical errors. In this study, molecular dynamics (MD) simulation was used to investigate the event probabilities of chemisorption, scattering, and desorption that occur when a carbon atom reacts with a hydrogenated diamond (111) surface at a radical site. (Abstract shortened by UMI.)