Atomistic simulation of the mechanical properties of β-SiC based on the first-principles

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this work studied the energetics and stress-strain relationship of β-SiC, where uniform uniaxial compression and tension were considered along (001), (110) and (111) planes. The calculated results were in consistence with the experimental data. The present work should be conducive to understanding the mechanical property of β-SiC.