The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

Embedded-atom method (EAM) potentials are used to investigate the effects of alloying (e.g. 3d-metals) on the trends of elastic and thermodynamic properties for CuPd 3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd 3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd 3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd 6 alloy are also investigated.