Hannover 2016 – wissenschaftliches Programm
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P: Fachverband Plasmaphysik
P 20: Poster Session- Low Temperature Plasmas
P 20.6: Poster
Mittwoch, 2. März 2016, 16:30–19:00, Empore Lichthof
Multiscale simulation of plasma-surface processes* — Jan Willem Abraham1, Paolo Ferriani1, •Michael Bonitz1, and Bernd Hartke2 — 1Institut für Theoretische Physik und Astrophysik, CAU Kiel — 2Institut für Physikalische Chemie, CAU Kiel
An accurate simulation of the processes at the interface of a plasma and solid is severely hampered by vastly different parameters in the two subsystems, most importantly, extremely different electron densities. This leads to very disparate time and length scales of relaxation and transport processes in the plasma and the solid. While there exist efficient theoretical approaches to treat the electron dynamics in the plasma (e.g. PIC) and in the solid (e.g. DFT or quantum kinetic theory), no method is available to selfconsistently simulate the entire system.
The only way out is to develop multi-scale simulations that combine i) an atomistic treatment of the lattice–using density functional theory (DFT) or tight-binding DFT (DFTB)–, ii) a quantum treatment of surface processes such as diffusion barriers and reaction rates–using DFT or reactive force fields (EVB-QMDFF) [1]–and iii) a mesoscopic approach for the atom dynamics and cluster growth on the surface–using kinetic Monte Carlo (KMC) or classical Langevin dynamics (LMD) in the presence of a plasma. Here we outline this concept and present results for the final stage [2, 3].
1) B. Hartke et al., Phys. Chem. Chem. Phys. 17, 16715 (2015). 2) J. W. Abraham et al., J. Appl. Phys. 117, 014305 (2015). 3) J. W. Abraham, and M. Bonitz, submitted for publication (2015).
*Part of the Kiel research initiative “The Plasma Interface”