The Effect of Pressure on the Phase Transition of Pd3Cu Alloy
In this investigation, we focused on the effects of pressure on the melting of elements Cu, Pd as well as Pd3Cu order alloy. We have performed molecular dynamics based computations of the variation of the physical properties of the elements Cu, Pd and Pd3Cu alloy with pressure and temperature. The quantum Sutton-Chen many-body interatomic potentials have been used for these elements, and the standard mixing rule has been used to obtain the parameters of this potential for the alloy state. This molecular dynamics simulation was performed in the NPT ensemble. Our study enabled us to predict the thermodynamic properties such as melting temperature, isobaric heat capacity as well as the lattice thermal expansion. The temperature dependence of energy and density were calculated at high pressure. Moreover, we presented the variation of the melting temperature, heat capacity as well as the thermal expansion of the crystal with pressure. The obtained results showed that the melting temperature increase with increasing pressure and isobaric heat capacity as well as lattice thermal expansion decrease with increasing pressure. Our computed results are in reasonable agreement with the experimental data where they are available.
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
J. Davoodi and M. Ahmadi, "The Effect of Pressure on the Phase Transition of Pd3Cu Alloy", Defect and Diffusion Forum, Vols. 297-301, pp. 543-548, 2010