Localization model description of diffusion and structural relaxation in glass-forming Cu–Zr alloys

We test the localization model (LM) prediction of a parameter-free relationship between the α -structural relaxation time τ α and the Debye–Waller factor 〈 u 2 〉 for a series of simulated glass-forming Cu–Zr metallic liquids having a range of alloy compositions. After validating this relationship between the picosecond (‘fast’) and long-time relaxation dynamics over the full range of temperatures and alloy compositions investigated in our simulations, we show that it is also possible to estimate the self-diffusion coefficients of the individual atomic species ( D Cu , D Zr ) and the average diffusion coefficient D using the LM, in conjunction with the empirical fractional Stokes–Einstein (FSE) relation linking these diffusion coefficients to τ α . We further observe that the fragility and extent of decoupling between D and τ α strongly correlate with 〈 u 2 〉 at the onset temperature of glass-formation T A where particle caging and the breakdown of Arrhenius relaxation first emerge.