Structural, elastic and thermal properties of Laves phase Fe2Mo from first principles

Journal of Physics: Conference Series. 2021. Vol. 1942. Article 012017.

Dmitry Vasilyev

In this work, structural, elastic and thermal properties of the Laves phase Fe2Mo (λ-) with the C14-type structure existing in the Fe – Mo system have been investigated using the quantum mechanical calculations within the frame of the density functional theory (DFT). The equilibrium lattice parameters, atoms position coordinates and average magnetic moment of atoms were calculated. The five independent elastic constants of the strain tensor were calculated by imposing small strains on the crystal lattice. Polycrystalline elastic parameters: bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (v) were obtained by using the Voigt-Reuss-Hill (VRH) approximation. An assessment of anisotropy of elastic properties was carried out. The Debye temperature and anisotropic sound velocities were predicted. The calculated results were analyzed. The obtained results are useful to improve the understanding of the physical and chemical nature of the Fe2Mo phase.

Keywords: температура Дебая, Debye temperature, Stress tensor, тензор напряжений, DFT ab initio calculations, DFT расчеты