Electronic and elastic properties of Al4Ce binary compound under pressure via first-principles

In this paper, the effects of pressure on the structural, electronic and mechanical properties of tetragonal Al4Ce phase have been analyzed by means of first-principles method based on the density functional theory within generalized gradient approximation (GGA). The calculated equilibrium lattice parameters under zero pressure are in good agreement with the previous experimental and other theoretical data. The obtained total density of state (TDOS) and partial density of states (PDOS) of Al4Ce at varying pressures indicate that this compound exhibits favorable metallic behavior. In addition, the isotropic bulk modulus B, shear modulus G, Young modulus E and Poisson' ratio upsilon of Al4Ce at different pressures are investigated by using the Voigt-Reuss-Hill averaging scheme. The results demonstrate that Al4Ce phase is ductile according to the analysis of B-H/G(H) and has good mechanical stability. Finally, the Debye temperatures (circle minus(D)), which is also obtained from the elastic constants, increases with increasing pressure. (c) 2014 Elsevier Ltd. All rights reserved.