Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 44: Metal Substrates: Structure, Epitaxy and Growth

O 44.8: Poster

Dienstag, 21. März 2017, 18:30–20:30, P1A

Simulation of TiN crystal growth - a combined ReaxFF+ and Monto-Carlo study. — •Stephan Pfadenhauer1 and Roman Leitsmann1, 2, 31AQcomputare Gmbh, Annaberger Straße 240, 09125 Chemnitz Germany — 2Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz Germany — 3Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01069 Dresden, Germany

In order to simulate the crystal growth process of TiN on metal substrates one has to treat simultaneously chemical process at very short time scales on the one hand and slow deposition rates on the other hand. To achieve this goal we have combined the reactive force field method ReaxFF+ with a Monte-Carlo approach to simulate the growth of TiN on different metal substrates.

A reliable ReaxFF+ parameter set for titanium und nitrogen has been obtained using the scheme described in [1]. For the investigated metal substrates different growth patterns - namely Frank-van-der-Merwe and Volmer-Weber - could be observed. The obtained results are consistent with [2]. Furthermore, a direct comparison of our theoretical predictions with experimental results [3] could be achieved by calculating a XRD spectra of the obtained structures.

[1] Oliver Böhm et al, The Journal of Physical Chemistry C 2016 120 (20), 10849-10856 [2] Titannitrid- und Titan-Schichten für die Nano-Elektromechanik, Marcus Pritschow, Dissertation 2007 [3] H. Z. Wu et al, Thin Solid Films, 191(1990)

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