Elastic and thermodynamic properties of Fe3Ga from first-principles calculations

Abstract

Abstract First-principles calculations within the framework of density functional theory (DFT) are performed to investigate the elastic and thermodynamic properties of DO 3 -type Fe 3 Ga alloy. The obtained lattice constants and the bulk modulus are in good agreement with available experimental data. In terms of the calculated formation energy and Poisson’s ratio, the Fe 3 Ga alloy is mechanically stable and exhibit a negative Poisson’s ratio of −0.81 along the 〈110〉 direction. The thermodynamic properties such as the Gibbs free energy, thermal expansion, and the specific heat are obtained by the first-principles phonon calculations with the quasiharmonic approximation method. The predicted coefficient of linear thermal expansion and specific heat may provide a helpful reference for experimental work.