Mechanical, electronic and thermodynamic properties of hexagonal and orthorhombic U2Mo: A first-principle calculation

First-principle investigations are presented based on density functional approach to calculate the elastic properties, stress-strain relations, phonon dispersion relations, electronic properties and thermodynamic properties of hexagonal and orthorhombic U2Mo. The calculated energies in the present work suggest that hexagonal structure is more stable than orthorhombic one. The obtained elastic constants and moduli show that both phases of U2Mo are ductile and elastically stable. Besides, the stress-strain relations and the corresponding theoretical tensile strengths of these two phases exhibit strong anisotropy in selected crystalline directions. The generated phonon dispersion curves without imaginary phonon mode imply these two compounds are dynamically stable. The analyzed results of the electrical properties demonstrate the electronic stability, and the hybridizations between the f-states of U and the d-states of Mo can be noted from derived band structures and partial densities of states for these two structures. Gibbs free energy and other thermodynamics quantities are also obtained and discussed in this paper.