Ab initio calculations of second-, third-, and fourth-order partial and inner elastic constants of diamond.

Abstract

By means of ab initio calculations, a unified framework is presented to investigate the effect of internal displacement on the linear and nonlinear elasticity of single diamond crystals. The calculated linear and nonlinear elastic constants, internal strain tensor and internal displacement in single diamond crystals are compatible with the available experimental data and other theoretical calculations. The complete set of second-, third- and fourth-order elastic constants and internal strain tensor not only offer a better insight into the nonlinear and anisotropic elasticity behaviors, but also shows us the basic internal mechanical response of diamond. This study provides a route to calculate the nonlinear internal and external elasticity response in a nonprimitive lattice.