Berlin 2012 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 11: Glasses II (with CPP, talks by DY)
DY 11.5: Vortrag
Dienstag, 27. März 2012, 11:00–11:15, MA 004
(contribution withdrawn) Glass structure with well defined thermal history and glassy dynamic — •Christoph Scherer1,2, Friederike Schmid1, and Martin Letz2 — 1Institut fuer Physik, Johannes-Gutenberg Univ. Mainz, Staudingerweg 9, 55099 Mainz — 2Schott AG, Hattenbergstr. 10, 55122 Mainz
Glasses have a huge range of applications, however, they are still theoretically not well understood. Also experimental access to the structure of glasses is limited. This motivates the study of glass systems by means of computer simulations. In this work a set of glass structures with well defined thermal history is generated on the computer. Each glass structure is created by gradually cooling down a set of 100-200 atoms by means of a molecular dynamics simulation as long as the system still can be equilibrated in reasonable simulation time. Afterwards, it is quenched down to room temperature and the resulting atom coordinates and velocities are stored. They are used as a starting point for a quantum-mechanical relaxation by means of density functional theory. Then the vibrational spectrum is determined and compared to experimental results. From the vibrational spectrum a set of thermodynamic quantities, as the temperature dependent specific heat, are obtained and compared to measured data. First successful tests on the model glass former SiO2 are presented.