The investigation of the structural, elastic, thermodynamic and vibrational properties of some a3b (L12) type alloys using ab initio method

In this study, some structural, electronic, elastic, thermodynamic and vibrational properties of Rh3X (X= Ti, V, Zr, Nb, Hf) alloys were calculated using the LDA approximation with ab-initio method based on density functional theory. Specifically, some fundamental physical quantities such as lattice parameters, band structures, elastic constants, shear modulus, Youngs modulus and Poissons ratio of the investigated alloys were extracted. Also, the phonon dispersion curves and density of states were calculated. In addition, the variation of the volume, bulk modulus, thermal expansion coefficient, heat capacity, Gruneisen parameters and Debye temperature in the wide temperature and pressure range were calculated. The obtained data were compared with the existing experimental and theoritical ones. The results showed that the used method gave the accurate results for the determination of the alloy and compound properties.