V2O5-P2O5 glass and its polaron transport properties derived from molecular dynamic simulations of structure

L. Murawski; R. J. Barczynski; A. Rybicka

doi:10.1117/12.276267

13 June 1997 V₂O₅-P₅O₅ glass and its polaron transport properties derived from molecular dynamic simulations of structure

L. Murawski, R. J. Barczynski, A. Rybicka

Author Affiliations +

Proceedings Volume 3181, Dielectric and Related Phenomena: Materials Physico-Chemistry, Spectrometric Investigations, and Applications; (1997) https://doi.org/10.1117/12.276267
Event: Dielectric and Related Phenomena: Materials Physico-Chemistry, Spectrometric Investigations, and Applications, 1996, Szczyrk, Poland

Abstract

Glasses containing transition metal ions show the Jonscher 'universal dynamic response' i.e. the ac conductivity, as a function of frequency, is given by (sigma) ((omega) ) equals (sigma) (0) + (omega) ^s, where (sigma) (0) is the dc conductivity, and the exponent s (2O₅ - P₂O₅ glasses. This behavior can be described in terms of overlapping polaron tunnelling model.In the model the polaron hopping energy is reduced when polaron wells in the pair of vanadium ions do overlap. The power law of ac conductivity is observed in the high frequency range when the hopping occurs only between the nearest sites. Distances between vanadium atoms and their distributions have been evaluated from molecular dynamic (MD) simulations. The MD simulations, according to the Andersen algorithm, have been performed in the isobaric-isoenthalpic ensemble. The atoms were assumed to interact by a two-body potential, with Abrahamson parameterization. In the base of the simulation results the polaron parameters have been determined.

Citation Download Citation

L. Murawski, R. J. Barczynski, and A. Rybicka "V₂O₅-P₅O₅ glass and its polaron transport properties derived from molecular dynamic simulations of structure", Proc. SPIE 3181, Dielectric and Related Phenomena: Materials Physico-Chemistry, Spectrometric Investigations, and Applications, (13 June 1997); https://doi.org/10.1117/12.276267

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