Abstract
The structural, electronic, optical and elastic anisotropy of Mo5Si3C under pressure is theoretically calculated using the first principle calculations. According to formation enthalpy, phonon dispersion and elastic constants, Mo5Si3C has thermodynamic, dynamical and mechanical stability in the pressure range of 0–50 GPa. The electronic properties of Mo5Si3C under different pressures are studied. The results show that Mo5Si3C is metallic. The calculated optical properties under different pressures, such as refractive index, dielectric function, reflectivity and absorption coefficient, are systematically studied. Finally, the elastic properties under different pressures are analyzed by Voigt-Reuss-Hill approximation method, and the elastic anisotropy of Mo5Si3C under pressure is analyzed by means of three-dimensional (3D) surface structure and two-dimensional (2D) plane projection.
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