Localization model description of the interfacial dynamics of crystalline Cu and [Formula: see text] metallic glass nanoparticles

Many of the special properties of nanoparticles (NPs) and nanomaterials broadly derive from the significant fraction of particles (atoms, molecules or segments of polymeric molecules) in the NP interfacial region in which the interparticle interactions are characteristically highly anharmonic in comparison to the bulk material. This leads to relatively large mean square particle displacements relative to the material interior, often resulting in a strong increase interfacial mobility and reactivity in both crystalline and glass NPs. The 'Debye-Waller factor', or the mean square particle displacement [Formula: see text] on a ps 'caging' timescale relative to the square of the average interparticle distance [Formula: see text], provides an often experimentally accessible measure of the strength of this anharmonic interaction. The Localization Model (LM) of the dynamics of condensed materials relates this thermodynamic property to the structural relaxation time [Formula: see text], determined from the intermediate scattering function, without any free parameters. Moreover, the LM allows for the prediction of the diffusion coefficient D when combined with the 'decoupling' or Fractional Stokes-Einstein relation linking [Formula: see text] to D. In the current study, we employed classical molecular dynamics simulation to investigate the structural relaxation and diffusion of model [Formula: see text] metallic glass and Cu crystalline NPs with different sizes. As with previous studies validating the LM on model bulk and crystalline materials, and for the interfacial dynamics of thin crystalline and metallic glass films, we find the LM model also describes the interfacial dynamics of model crystalline metal (Cu) and metallic glass ([Formula: see text] NPs to a good approximation, further confirming the generality of the model.