Elastic and electronic properties of M585 carbon under pressure

• Effect of pressure on the elastic constants for M585.
• Shear modulus, Poisson's ratio and Young's modulus anisotropies are obtained.
• Effect of pressure on the electronic properties for M585.

First-principles calculations were performed to study the elastic properties and electronic properties of M585 carbon under pressure. The obtained values are in accord with previous theoretical data. The calculated elastic constants indicate that M585 monoclinic carbon crystal is mechanically stable. Using the Voigte-Reusse-Hill method, elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio σ under pressure have been investigated. It is observed that the M585 carbon should be classified as brittle material and possesses elastically anisotropic. The calculated Vicker's hardness of M585 carbon was 86.43 GPa, which indicates that it is a superhard material. The Debye temperature ΘD calculated from elastic constants go up with the increasing pressure.