Accurate values of 3C, 2H, 4H, and 6H SiC elastic constants using DFT calculations and heuristic errors corrections

Abstract

ABSTRACT Silicon carbide is an important material with applications in numerous domains, but for which our knowledge of basic properties like elastic constants is surprisingly limited. Although several density functional theory calculations have been reported, those are usually not accurate enough, with a sizeable dispersion of published values. A heuristic method is proposed here, allowing for largely reducing the uncertainty. It is based on the use of a weighted average of errors for two reference materials, Si and C. It is demonstrated that this method is effective for physical properties like the lattice parameter and the bulk modulus. It is then used for determining the full sets of elastic constants for the 3C, 2H, 4H, and 6H silicon carbide polytypes.