ABSTRACT
By means of first principles calculation, a focused study based on Density Functional Theory (DFT) was use in this work, to compute the vibrational and thermodynamic properties of face-centered cubic (FCC) metals platinum and silver, also represented in special structures and graphs.
The quantum espresso (a leading high performance quantum mechanical software package for modeling of materials) was use to run codes to get the vibrational, structural and mechanical properties for platinum and silver. The projected augmented wave type of pseudo-potential was used for better approximation.
The vibrational properties (which tells us that both metals are cubic), thermodynamic properties (which comprises of the pressure derivative, free energy, entropy and heat capacity) and the mechanical properties (which describes the hardness, toughness, possion ratio, Debye’s temperature and rigidity) for both metals were considered and our results showed an overall good agreement with available experimental data and other works in literature.
