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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., Comment: 12 pages, 5 figures, 1 table, written in 2007, uploaded this year. arXiv admin note: text overlap with arXiv:cond-mat/0605566, arXiv:0802.2220

Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we reveal the superdiffusive nature of interfacial atomic transport. It is shown that the Pt atoms undergo anomalous atomic transport across the anisotropic interface of Pt/Ti with suprisingly high rates which can be characterized as L\'evy flights. L\'evy flight is not a unique phenomenon in nature, however, no such events have been reported yet for bulk interdiffusion. In particular, the low-energy (0.5 keV) ion-sputtering induced transient enhanced intermixing has been studied by MD simulations. Ab initio density functional calculations have been used to check and reparametrize the employed heteronuclear interatomic potential. The L\'evy-intermixing 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, {\em et al.}, J. Appl. Phys., {\bf 101}, 043502 (2007))., Comment: 4 pages, 3 figures

The ion-sputtering induced intermixing is studied by Monte-Carlo TRIM, molecular dynamics (MD) simulations, and Auger electron spectroscopy depth profiling (AES-DP) analysis in Pt/Ti/Si substrate (Pt/Ti) and Ta/Ti/Pt/Si substrate (Ti/Pt) multilayers. Experimental evidence is found for the asymmetry of intermixing in Pt/Ti, and in Ti/Pt. In Ti/Pt we get a much weaker interdiffusion than in Pt/Ti. The unexpected enhancement of the interdiffusion of the Pt atoms into the Ti substrate has also been demonstrated by simulations. We are able to capture the essential features of intermixing using TRIM and MD simulations for ion-beam sputtering and get reasonable values for interface broadening which can be compared with the experimental measurements. However, the origin of the asymmetry remains poorly understood yet., Comment: 7 pages, 3 figures, 1 table, submitted to JAP, fig1a,1b are excluded do to size limit problem (can be seen at http://www.mfa.kfki.hu/~sule/animations/ptti.htm)

The ion-sputtering induced transient enhanced intermixing has been studied by molecular dynamics (MD) simulations in Pt/Ti and its anomalous nature has been explained as a superdiffusive transient enhanced interdiffusion. We find ballistic mixing and a robust mass effect in Pt/Ti. The sum of the square of atomic displacements ($$) asymptotically grows nonlinearily and scales as $N^2$ and $\sim t^2$, where $N$ and $t$ are the ion-number fluence and the time of ion-sputtering, respectively. 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/Si substrate (Pt/Ti) multilayer. In Ta/Ti/Pt/Si multilayer we find a linear time scaling of $ \propto t$ at the Ti/Pt interface indicating the suppression of superdiffusive features. We propose a qualitative explanation based on the accelerative effect of nonlinear forces provbided by the anharmonic host lattice., Comment: 8 pages, 4 figures, RevTex format

The ion-bombardment induced evolution of intermixing is studied by molecular dynamics simulations and by Auger electron spectroscopy depth profiling analysis (AESD) in Cu/Co multilayer. It has been shown that from AESD we can derive the low-energy mixing rate and which can be compared with the simulated values obtained by molecular dynamics (MD) simulations. The overall agreement is reasonably good hence MD can hopefuly be used to estimate the rate of intermixing in various interface systems., Comment: 3 pages, 2 figures

The ion-bombardment induced evolution of intermixing is studied by molecular dynamics simulations and by Auger electron spectroscopy depth profiling analysis (AESD) in Cu/Co multilayer. It has been shown that from AESD we can derive the low-energy mixing rate and which can be compared with the simulated values obtained by molecular dynamics (MD) simulations.The overall agreement is reasonably good hence MD can hopefully be used to estimate the rate of intermixing in various interface systems., Comment: 3 pages, 3 figures

The ion-sputtering induced intermixing is studied by molecular dynamics (MD) simulations and by Auger electron spectroscopy depth profiling (AES-DP) analysis in Pt/Ti/Si substrate (Pt/Ti) and Ta/Ti/Pt/Si substrate (Ti/Pt) multilayers. Experimental evidence is found for the asymmetry of intermixing in Pt/Ti and in Ti/Pt. An unexpected enhancement of the injection of the heavy Pt atoms into the Ti substrate is observed both by AES-DP and by MD simulations. In Ti/Pt we get a much weaker interdiffusion than in Pt/Ti. The asymmetry is explained by the backscattering of hyperthermal particles at the mass-anisotropic interface and which is reproduced by computer atomistic simulations. The AES-DP measurements support our earlier predictions (P. S\"ule, M. Menyh\'ard, Phys. Rev., {\bf B71}, 113413 (2005)) obtained for mass-anisotropic bilayers., Comment: 4 pages, 4 figures, sule@mfa.kfki.hu

Molecular dynamics simulations have been used to study the mechanism of ion beam mixing in metal bilayers. We are able to explain the ion induced low-temperature phase stability and melting behavior of bilayers using only a simple ballistic picture up to 10 keV ion energies. The atomic mass ratio of the overlayer and the substrate constituents seems to be a key quantity in understanding atomic mixing. The critical bilayer mass ratio of $\delta < 0.33$ is required for the occurrence of a thermal spike (local melting) with a lifetime of $\tau > 0.3$ ps at low-energy ion irradiation (1 keV) due to a ballistic mechanism. The existing experimental data follow the same trend as the simulated values., Comment: 4 pages, 4 figures, preprint

Molecular dynamics simulations have been used to study the driving force of ion irradiation induced interfacial mixing in metal bilayers in which the relative mass of the constituents is considerable. We find no apparent effect of chemical forces, such as heat of mixing or cohesive energy up to 8 keV ion energy, although a considerable number of liquid and high energy particles (hot atoms) persist up to even 20 ps during the thermal spike. This result is in direct conflict with the widely accepted theory of thermal spike mixing (chemical interdiffusion model). The supersaturation of vacancies also occurs and which induces a thermally activated intermixing of the lighter constituent of the bilayer. The delay and the decoupling of the intermixing of the light constituent is explained as a backscattering effect at the interface: the interface acts as a diffusional barrier for high energy particles due to the large difference in atomic masses. The heavier atoms are predominantly ejected to the overlayer at the beginning of the thermal spike while the light atoms are injected to the bulk at the beginning of the cooling period (in Ti/Pt) or during the thermal spike with some time delay (Al/Pt)., Comment: 8 pages, 6 figures

Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk atoms to the top layers together with surface erosion is strongly enhanced by interfacial mixing. This process leads to a dense interfacial material, and broadening of the interface region. The process scales with the relative difference of the atomic masses. We find that surface roughening and interfacial mixing is strongly coupled via an enhanced counterflow material transport normal to the surface which might be a novel surface damage mechanism. This cooperative phenomenon is active when the bilayer system is subjected to a high dose ion irradiation (multiple ion irradiations) and leads to surface cavity growth., Comment: 6 pages, 6 figures. accepted in Nucl. Instrum. Meth. B

Molecular dynamics simulations have been used to obtain the three-dimensional distribution of interfacial mixing and cascade defects in Ti/Pt multilayer system due to single 1 keV $Ar^+$ impacts at grazing angle of incidence. The Ti/Pt system was chosen because of its relatively high heat of mixing in the binary alloy and therefore a suitable candidate for testing the effect of heat of mixing on ion-beam mixing. However, the calculated mixing profile is not sensitive to the heat of mixing. Therefore the thermal spike model of mixing is not fully supported under these irradiation conditions. Instead we found that the majority of mixing occurs after the thermal spike during the relaxation process. These conclusions are supported by liquid, vacancy as well as adatom analysis. The interfacial mixing is in various aspects anomalous in this system: the time evolution of mixing is leading to a phase delay for Ti mixing, and Pt exhibits an unexpected double peaked mixing evolution. The reasons to these effects are discussed., Comment: 7 pages, 12 figures, Nucl. Instr. Meth. B211, 524. (2003)