Regensburg 2007 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 13: Glass I (joint session with DF)

DY 13.10: Vortrag

Dienstag, 27. März 2007, 12:30–12:45, H23

Ab-inito calculations of atomic cluster configurations for ion conducting glasses — •Christian Müller and Philipp Maass — Institut für Physik, Technische Universität Ilmenau, 98684 Ilmenau, Germany

Ab-inito quantum mechanical simulations of atomic configurations are carried out in order to explore structural properties of ion conducting glasses and in order to develop effective pair potentials for molecular dynamics simulations. Such potentials are of crucial importance for the modelling of ionic transport properties, which require a realistic identification of ion-sites and diffusion pathways [1]. In previous work mostly small structural units of a glass with high symmetry were considered. The computational power nowadays allows one to simulate much larger clusters, and to take into account the medium range order by means of Hartree Fock and density functional theory calculations. We present calculations for lithium borate and lithium sulphate glasses. In particular a comparison of calculated and experimental infra-red and Raman spectra is shown, which allows to judge the quality of the energy-optimized disordered cluster configurations.

[1]

C. Müller, E. Zienicke, St. Adams, J. Habasaki, P. Maass, Phys. Rev. B, in press; condmat/0607523