Speed of Sound and Bulk Modulus of Diamond: An Ab Initio Study

Abstract

The study of the mechanical properties of materials is of considerable fundamental and practical interest to most scientists. In this work the values of the equilibrium cell parameter, bulk modulus, its first derivative with respect to the pressure, and the speed of sound for diamond were calculated using the density functional theory (DFT) method and are 3.570 Å, 433.2 GPa, 3.71 and 17731.2 m/s. These parameters are found to be in good agreement with the experimental ones. The results of the study show that the mechanical properties of materials can be predicted with a high precision using the DFT method.