Elastic and mechanical properties of cubic diamond under pressure

Abstract

We report on some structural, elastic, and mechanical properties of cubic diamond under pressures up to 500 GPa. Unlike existing theoretical works, the second-generation reactive bond order (REBO) potential was used for the first time to elaborate the pressure dependence properties of cubic diamond through geometry optimization calculations. The pressure dependence of the density, typical cubic elastic constants, bulk, shear, and Young moduli, Poisson ratio, elastic velocities, anisotropy parameter, Kleinman parameter, and stability conditions of diamond were evaluated. Our results are in reasonable agreement with the experimental findings and published theoretical data. © 2015 THE PHYSICAL SOCIETY OF THE REPUBLIC OF CHINA.