DOI: 10.17586/2226-1494-2017-17-1-1-15


D. S. Ivanov, A. Blumensteind, B. Rethfeld, V. P. Veiko, Y. B. Yakovlev, M. E. Carcia, P. Simon , J. Ihlemann

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For citation: Ivanov D.S., Blumenstein A., Rethfeld B., Veiko V.P., Yakovlev E.B., Garcia M.E., Simon P., Ihlemann J. Nanoscale structures generation within the surface layer of metals with short UV laser pulses. Scientific and Technical Journal of Information Technologies, Mechanics and Optics, 2017, vol. 17, no. 1, pp. 1–15. doi: 10.17586/2226-1494-2017-17-1-1-15


We have completed modeling of a laser pulse influence on a gold target. We have applied a hybrid atomistic-continuum model to analyze the physical mechanisms responsible for the process of nanostructuring. The model combines the advantages of Molecular Dynamics and Two Temperature Model. We have carried out a direct comparison of the modeling results and experimental data on nano-modification due to a single ps laser pulse at the energy densities significantly exceeding the melting threshold. The experimental data is obtained due to a laser pulse irradiation at the wavelength of 248 nm and duration of 1.6 ps. The mask projection (diffraction grating) creates the sinusoidal intensity distribution on a gold surface with periods of 270 nm, 350 nm, and 500 nm. The experimental data and modeling results have demonstrated a good match subject to complex interrelations between a fast material response to the laser excitation, generation of crystal defects, phase transitions and hydrodynamic motion of matter under condition of strong laser-induced non-equilibrium. The performed work confirms the proposed approach as a powerful tool for revealing the physical mechanisms underlying the process of nanostructuring of metal surfaces. Detailed understanding of the dynamics of these processes gives the possibility for designing the topology of functional surfaces on nano- and micro-scales

Keywords: UV laser pulses, nanostructuring, simulations, molecular dynamics

Acknowledgements. The reported study was supported partially by the Ministry of Education and Science of Russia, research agreement No.14.578.21.0197 (RFMEFI57816X0197, by RFBR grant No. 14-29-07227 OFI-M, and the Government of the Russian Federation The reported study was supported partially by the Ministry of Education and Science of Russia, research agreement No.14.578.21.0197 (RFMEFI57816X0197, by RFBR grant No. 14-29-07227 OFI-M, and the Government of the Russian Federation Grant No. 074-U01, and DFG grants IV 122/1-1, IV 122/1-2, and IH 17/18-1. The authors acknowledge the Lichtenberg Super Computer Facility (Darmstadt, Germany) team for the technical support provided for super large scale parallel simulations.

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Fig. 1. Mask projection setup for a periodic surface structuring of an area of 40 µm. A sinusoidal interference pattern with a period of 270 nm is obtained by using only the ± 1st diffraction orders (a). Schematic shape of the incident fluence distribution (Finc) created by an ideal single laser pulse self-interference of two beams under a certain angle (b)
Fig. 2. SEM pictures showing surface modifications from a single laser pulse with periodic line spacing of 270 nm corresponding to the periodic irradiation pattern created by two beam interference for the incident fluences of 125 mJ/cm2 (a), 150 mJ/cm2 (b), 175 mJ/cm2 (c), and 200 mJ/cm2 (d). Small segments of a larger structured area on a thick gold sample at four different average incident fluences are shown. The sample was tilted in the SEM by 45° relative to the electron beam axis to increase the contrast. 
The figure is taken from Ref. [19].
Fig. 3. Schematic representation of the total computational cell divided to the number of processors Nproc (256 in this modeling in Y direction) with utilization of the Message Passing Interface (MPI) library (a). In each processor geometry, a combined atomistic-continuum model MD-TTM was realized in 3D-space (based on cut-off distance of the interatomic potential rcut-off ) subject to find the temperatures of electrons Te and phonons Tph, pressure P, and density ρ for a given laser source S(r,t), where r is the position in space and t is time. The energy exchange between electrons and phonons ∆Ee-ph is accounted for in the model each MD time step. (b). SEM picture (Fig. 2, a) of periodic nanostructures on Au (c) and schematic representation of the computational cell used in the super large scale modeling of this process on the experimental scale (d). PBС are the periodic boundaries. The non-reflective boundaries are transparent for the heat fluxes
Fig. 4. SEM images of the 270 nm periodic structures (a) with the incident fluence Finc of 130 mJ/cm2 (corresponding to the absorbed fluence Fabs of 87 mJ/cm) are directly compared with the result of an atomistic simulation of the nanostructuring process (b). The atoms are colored with Central Symmetry Parameter (CSP) for distinguishing the atoms with local order (solid – dark blue) from those of disordered structures (grain boundaries – blue, liquid – light blue, surface green, and vapor – red). The magnified view of the final internal microstructure is shown in (c) and (d)
Fig. 5. Atomistic snapshots taken at the end of modeling at t = 1000 ps and obtained in simulation of the periodic nanostructuring process of thick Au target at the incident fluence of 160 mJ/cm2 . Similarly to that of Fig. 4, the atoms are colored according to CSP value. A detailed view on the microscopic structure of the internal structures can be seen in magnified boxes
Fig. 6. The sequence of atomic snapshots taken at times 50, 200, 500, and 1000 ps, revealing the dynamics of the nanostructure formation at the fluence 250 mJ/cm2 , that is well above the ablation threshold for Au. The atoms are colored by Central Symmetry Parameter (CSP) parameter
Fig. 7. The obtained in simulations final structures are directly compared [19] with the corresponding experimental SEM images of 270 nm periodic nanostructuring of gold targets with three different average incident fluences shown in columns for 130 mJ/cm2 (a), 160 mJ/cm2 (b), and 250 mJ/cm2 (c). For the case (a), the obtained structure was treated by Focused Ion Beam (FIB) method to prepare a cross section, shown in Transmission Electron Microscopy (TEM) image for visualization of the internal structures in the center of (a). For the case (b), the areas of the atomic snapshot in black rectangles are zoomed for better visualization of the obtained internal polycrystalline structures. The red rectangle on the SEM image in (c) shows the relative position of the computational cell when simulating the nanostructuring process. In all atomic snapshots, taken at the final time of 1000 ps, the atoms are colored according the CSP indicating gaseous atoms (red), surface (green), liquid ambient (light blue), dislocation planes and defects (blue), and the atoms with crystalline surrounding (dark blue) 
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