The study on elastic properties of Cu3Sn under pressure via first-principle calculations

Abstract

In this study, elastic properties of intermetallic compound Cu 3 Sn were calculated by first-principle based on density functional theory (DFT). To exchange correlation energy, generalized gradient approximation (GGA) function was used. Shear modulus, bulk modulus, elastic modulus and lame modulus for Cu 3 Sn were calculated and applied to evaluate elastic properties of Cu 3 Sn under hydrostatic pressures ranging from 0 to 60 GPa. Calculation results show that, compared with experimental values, errors of computed lattice constants are within 3%. The elastic modulus, bulk modulus, shear modulus and lame modulus of Cu 3 Sn are all increased obviously with the rise of the hydrostatic pressure. Moreover, the anisotropy of Cu 3 Sn is decreased with increasing pressure according to the calculation results of directional dependences of elastic moduli. Furthermore, anisotropic indices calculated under various pressures also prove the reduction of anisotropy with increasing hydrostatic pressure.