Regensburg 2004 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.9: Poster

Donnerstag, 11. März 2004, 16:00–18:00, Poster D

Identification of Ion Sites in Glasses from Equilibrium Molecular Dynamics Configurations — •Renata Brosińska¹, Junko Habasaki², and Philipp Maass¹ — ¹Institut für Physik, Technische Universität Ilmenau, Germany — ²Tokyo Institute of Technology, Japan

For an understanding of the complex ion dynamics in glasses it is important to identify and characterise the sites that are occupied by the mobile ions during their jump motion through the glassy network [1]. Recently this task was undertaken by means of molecular dynamics simulations [2,3]. In these simulations the number of ion sites and their occupation probabilities were determined by examining how many times a small region (cell) in the simulation box is occupied by a mobile ion. Here we investigate the question if an identification of the same sites is possible based on equilibrium configurations only. To this end we perform an analysis of the ionic potential energy surface with respect to the minima and their connectivity features.
[1] P. Maass, J. Non-Cryst. Solids 255, 35 (1999)
[2] H. Lammert, M. Kunow, and A. Heuer, Phys. Rev. Lett. 90, 215901 (2003)
[3] J. Habasaki and Y. Hiwatari, Phys. Rev. B, in print