Simulations of diffusion in Cu-Zr alloys in their liquid and supercooled liquid states were performed using a Finnis-Sinclair many-body interatomic potential. To help to assess how well the interatomic potential described the energetics of the Cu-Zr system, the liquid structure determined by simulations was compared with wide-angle X-ray scattering measurements of the liquid structure for a Cu64.5Zr35.5 alloy. Diffusion was examined as a function of composition, pressure and temperature. The simulations revealed that the diffusion exhibited a strong compositional dependence, with both species exhibiting minimum diffusivities at 70%Cu. Moreover, the simulations showed that the activation volumes for Zr and Cu atoms exhibited a maximum near to 70%Cu. Evidence was obtained that the glass transition temperature also changed strongly with composition, thereby contributing to the diffusion behaviour.

Molecular Dynamics Simulation of Diffusion in Supercooled Cu-Zr Alloys. Mendelev, M.I., Kramer, M.J., Ott, R.T., Sordelet, D.J.: Philosophical Magazine, 2009, 89[2], 109-26