Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Glasses and Glass Transition I (jointly with DY, DF)
CPP 30.5: Vortrag
Mittwoch, 16. März 2011, 11:15–11:30, KÖN Farb
Evaluation of MD force fields for ion transport in glassy materials — •Christian Trott1, Martin Körner1, Michael Schuch2, and Philipp Maass2 — 1Theoretical Physics II, Technische Universität Ilmenau, 98684 Ilmenau, Germany. — 2Fachbereich Physik, Universität Osnabrück, 49076 Osnabrück, Germany
Ion conducting glasses are an interesting class of materials with a wide range of possible applications, including batteries, supercapacitors, and smart windows. Considerable efforts have been undertaken to understand their properties with the help of experimental and theoretical investigations such as molecular dynamics (MD) simulations. Most of the previous MD studies of ion conducting glasses have been limited to structural analysis and the existing investigations of ion transport were almost all performed at comparatively high temperatures just below the ”computer glass transition” temperature. Recent advances in hardware and MD software, namely the development of the GPU-MD code LAMMPSCUDA, allow for a much more comprehensive investigation of long term dynamics. We assess the power of a number of interaction models for investigating long range ion transport in glasses. Specifically we determine diffusion constants and selected activation energies in several ion conducting glass systems for which force fields have been suggested in the literature.