First-Principles Calculations of Elastic Properties of LaNi5 Compound

Abstract

The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij, and bulk modulus of LaNi5 crystal are obtained using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 1000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.