Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 2: Nanoparticles and Composite Materials
CPP 2.13: Vortrag
Montag, 26. März 2012, 13:00–13:15, C 243
Mechanical Stability Behavior of Fullerenes — •Markus A. Hartmann1, Melanie Todt2, David Holec3, Paul H. Mayrhofer3, Oskar Paris1, Franz D. Fischer4, and Franz G. Rammerstorfer2 — 1Institute of Physics, Montanuniversitaet Leoben, Franz-Josef-Strasse 18, 8700 Leoben, Austria — 2ILSB, Vienna University of Technology, Gusshausstrasse 27-29, 1040 Vienna, Austria — 3Department of Physical Metallurgy and Materials Testing, Montanuniversitaet Leoben, Franz-Josef-Strasse 18, 8700 Leoben, Austria — 4Institute of Mechanics, Montanuniversitaet Leoben, Franz-Josef-Strasse 18, 8700 Leoben, Austria
Carbon nanostructures are a fascinating class of materials combining high stiffness with low weight and exceptional toughness. Understanding the mechanical performance and stability of larger, hierarchical structures like carbon onions and fibers demands to understand the fullerene behavior also on microscopic length scales making a multi-scale/multi-method approach inevitable. We used ab initio calculations to extract classical potentials that were used in subsequent Monte Carlo simulations and Finite Element studies on larger structures. The simulations were used to perform (computational) mechanical tests on single fullerenes of different sizes to characterize their mechanical behavior. Special attention was paid to the influence of pentagons inherent in any fullerene structure on the stability behavior. The simulation results were compared to the predictions of Finite Element methods to evaluate macroscopic parameters like elastic modulus or Poisson ratio of the investigated structures.