Analysis of the High-Pressure High-Temperature (HPHT) growth of single crystal diamond

A multi-scale, computational model is developed to describe the growth characteristics of single-crystal diamond in the High-Pressure, High-Temperature (HPHT) process. This model is the first to connect phase-change kinetics governing crystal growth to the continuum transport of carbon through the growth cell. Results show the importance of convective transport driven by buoyant flow in the metallic solvent, which increases the growth rate by nearly an order of magnitude over that obtained under diffusion alone. Parametric studies show how crystal growth may be kinetically-limited or transport-limited, depending on the value of the macroscopic kinetic coefficient. Estimating this kinetic coefficient from growth experiments yields a phase-change Damköhler number of unity, indicating a mixed regime where phase-change kinetics and transport are comparable and strongly coupled in this system. Mechanisms responsible for slowing growth as the crystal size increases are explained. Supersaturation inhomogeneities along the facets of larger crystals are predicted, which may be relevant to solvent inclusion formation during growth. •A multi-scale model is developed for the HPHT growth of single crystal diamond.•The convection of carbon via buoyant flow increases growth rate by eight-fold.•Phase-change kinetics and transport are strongly coupled.•Model predicts that growth rate slows with increasing crystal size.•Supersaturation inhomogeneities across growth facets increase with crystal size