SKM 2023 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 16: Thermoelectric and Phase Change Materials; Layer Deposition
DS 16.1: Vortrag
Donnerstag, 30. März 2023, 11:30–11:45, SCH A 315
A Multiscale Simulation Method for Deposition Processes: Micrometer-scale Off-Lattice Film Growth with Atomistic Precision — •Erik E. Lorenz1 and Jörg Schuster2,1 — 1Center for Mikrotechnologies, Chemnitz University of Technology, Chemnitz, Germany — 2Fraunhofer Institute for Electronic Nano Systems ENAS, Chemnitz, Germany
We present a multiscale method for the simulation of thin film deposition processes such as PVD, CVD and ALD. By combining Kinetic Monte Carlo (KMC) methods for adsorption event sampling and Molecular Dynamics (MD) for adsorption simulation and nanostructure relaxation with a graph-based triangulating bulk-surface representation, fast and efficient highly-parallel surface growth simulations are facilitated.
The enhancement of KMC-MD coupling with a graph-based bulk-surface representation enables efficient subdomain decompositions, bulk KMC event insertions and removals, and the robust and constant-time update of connected subdomain. Using the same graph structure, the effects of further computational improvements such as incident particle ray tracing, surface diffusion and limited KMC time warping are shown.
We demonstrate the growth of atomistic copper seed layers on a Tantalum substrate for micrometer-scale electronic devices in parallelized simulation runs saturating over 1000 CPU cores, and compare it to established methods.