Low-frequency dynamical heterogeneity in simulated amorphous Ni0.5Zr0.5 below its glass temperature: correlations...

From molecular dynamics simulations results are reported concerning correlations between low-frequency (lf) heterogeneous dynamics in simulated Ni0.5Zr0.5 melts at 700, 760, and 810 K, which means around the Kauzmann temperature of the model, TK approximately 750 K. A method is presented to separate lf dynamics, reflecting the slow relaxation dynamics in the vitrifying melt, and high-frequency (hf) dynamics, characteristic of the thermal fluctuations at the considered temperatures. By means of a suitable quantitative measure of the distribution of heterogeneous lf dynamics in space and time, correlation parameters are evaluated between the spatial distribution of lf dynamics and structural inhomogeneities in the thermodynamically homogeneous melt. Relevant correlations are found between lf dynamics and some involved structure quantities such as the cage volume around Ni atoms, Omega Ni, or the Theta Ni parameter which reflects the geometry of the nearest-neighbor cage around Ni atoms. Further, at 810 K there is a weak correlation between heterogeneous dynamics and fluctuations of the mean potential energy per atom and a comparable weak anticorrelation with the particle density and Ni-atom density inhomogeneities, where these three correlations decrease with decreasing temperature. The present results indicate the existence of long-living regions of enhanced Omega Ni in the structure, which may act as regions of preferential initiation of irreversible lf dynamics and slow relaxation.