The integrated multiscale modeling of diamond chemical vapor deposition

Abstract

The fundamental mechanisms of diamond growth occur on the atomic scale; however, the geometry of the deposition reactor and the other operating parameters directly affect the chemical composition of the gas and the temperature at the growth surface. The properties are, in turn, controlled by both atomic- and microstructural-scale features. By developing diamond-growth models at each length scale and coupling the output of one model into the next, a comprehensive simulation scheme for diamond deposition is realized. This approach provides the missing link between chemical vapor deposition reactor design/operating conditions and the material structure/properties.