In this study, mass transport properties of liquid Cu-Ag alloys are investigated over wide temperature and composition ranges. The calculations are performed within the framework of the Green-Kubo (GK) formalism by using equilibrium molecular dynamics (MD) simulations along with one of the most reliable embedded-atom method potentials for this system developed by [P. Williams et al.: Modell. Simul. Mater. Sci. Eng. vol. 14 (2006), p. 817]. The approach employed allows for evaluation of the components’ self-diffusion coefficients as well as the phenomenological coefficient for mass transport Lcc. The results obtained in this study can be used to predict the kinetics of solidification of real liquid Cu-Ag alloys.
In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms which are moving cooperatively in a basic diffusion event as experienced by a given atomic species. It is shown that the composition dependence of ND is typically very small. However, the temperature dependence of this parameter is much more pronounced. In addition, it is shown that, on average, in these alloys and temperatures considered, ND is limited to the range: 5<ND<17. This is consistent with results of molecular dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, depending on temperature, the neighbouring atoms are all involved in the basic diffusion event.
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