Mass and thermal transport in liquid Cu-Ag alloys

In this paper, the diffusion, thermodynamic and thermotransport properties in Cu-Ag liquid alloys are extensively investigated with molecular dynamics over a wide composition and temperature range. The simulations are performed with the most reliable EAM potential. The Green-Kubo formalism is employed for calculating transport properties. It is found that the reduced heat of transport in Cu-Ag is very small (about 0.10 eV in absolute value) and almost temperature independent. Further it is found that the interdiffusion coefficient together with both self-diffusion coefficients are almost composition independent. In Cu-Ag, the thermodynamic factor is found to be less than unity whereas the Manning factor is greater than unity (with significant composition and temperature dependence) and their product is very close to 1.