Anomalous nanoscale diffusion in Pt/Ti: superdiffusive intermixing

Abstract

Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we characterize the superdiffusive nature of interfacial atomic transport. In particular, the low-energy ($0.5$ keV) ion-sputtering induced transient enhanced intermixing has been studied by MD simulations. {\em Ab initio} density functional calculations have been used to check and reparametrize the employed heteronuclear interatomic potential. We find a robust intermixing in Pt/Ti driven by nanoscale mass-anisotropy . The sum of the square of atomic displacements $\langle R^2 \rangle$ asymptotically scales nonlinearly ($\langle R^2 \rangle \propto t^2$), where $t$ is the time of ion-sputtering, respectively which is the fingerprint of superdiffusive features. This anomalous behavior explains the high diffusity tail in the concentration profile obtained by Auger electron spectroscopy depth profiling (AES-DP) analysis in Pt/Ti bilayer (reported in ref.: P. S\"ule, et al., J. Appl. Phys., 101, 043502 (2007)). In Ti/Pt bilayer a linear time scaling of $\langle R^2 \rangle \propto t$ has been found at the Ti/Pt interface indicating the suppression of superdiffusive features. These findings are inconsistent with the standard ion-mixing models. Instead a simple accelerative effect of the downward fluxes of energetic particles on the unidirectional fluxes of preferential intermixing of Pt atoms seems to explain the enhancement of interfacial broadening in Pt/Ti. Contrary to this in Ti/Pt the fluxes of recoils are in counterflow with intermixing Pt atoms and hence slows down the nanoscale mass-effect driven ballistic preferential mobility of Pt atoms.