Regensburg 2007 – wissenschaftliches Programm

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DF: Fachverband Dielektrische Festkörper

DF 5: Glass I (joint session with DY)

DF 5.11: Vortrag

Dienstag, 27. März 2007, 12:45–13:00, H23

Evaluation of effective one-particle potentials for the identification of ion conduction pathways in glasses — •Egbert Zienicke, Christian Müller, and Philipp Maass — Institut für Physik, Technische Universität Ilmenau, 98684 Ilmenau, Germany

The energetic characteristics of sites and the topology of diffusion pathways of mobile ions in network glasses play a key role for the understanding ion transport in vitreous electrolytes [1], which are used in many different technological applications. In molecular dynamics simulations of such systems the sites and diffusion pathways can be identified from the local number density of mobile ions determined from their motion [2,3]. Here we study the possibility of determining them from the time-averaged immobile network structure by applying an effective one-particle potential. To this end we compare the results of such analysis with those obtained from molecular dynamics simulations of lithium silicate glasses at various temperatures and compositions. In addition a comparison is made to results obtained from a bond valence analysis [3].

[1]

W. Dieterich, P. Maass, Chem. Phys. 284, 439 (2002).

[2]

H. Lammert, M. Kunow, A. Heuer, Phys. Rev. Lett. 90, 215901 (2003).

[3]

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