First-principles study of the structural, electronic and elastic properties of W5Si3

We present a study of the structural, electronic, and elastic properties of the W5Si3 compound by using density-functional theory. The lattice constants, formation enthalpies, elastic constants and elastic moduli of W5Si3 have been calculated and compared to the available experimental values: the calculated lattice constants and formation enthalpy are in good agreement with the experimental data. Concerning the mechanical behavior, the high B/G ratio indicates that W5Si3 compounds are prone to ductile behavior. The total and partial density of states as well as the bonding charge densities in the (001) and (100) planes have been determined in order to get some insight on the bonding mechanism in W5Si3. Finally, using the Debye model, the Debye temperature, heat capacity, and thermal expansion have also been calculated and are in agreement with experimental results.