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ABSTRACT
This research work seek to understand the phonon dispersion curve, structural and mechanical properties for rhodium and copper. These properties were gotten with the aid of quantum espresso (Q.E). The mechanical properties describes the hardness, ductility, Debye’s temperature and passion ratio, while the structural properties tells us that both metals are cubic. The structural properties of any material is determined by the lattice parameter (a), bulk modulus (B) and pressure derivative (Bʹ).
The first principles calculation based on density functional theory was used in this work to compute the lattice dynamics (phonon dispersion curve) of rhodium and copper. The projected augmented wave (PAW) type of pseudopotential was used for better approximation.
Our results of the phonon dispersion curve were in agreement with experiments and other works in literature. Also, when the calculated mechanical properties of both metals rhodium and copper was compared, it was obvious that rhodium is harder than copper due to the of higher or greater bulk modulus.
