FRECHERO marisa Alejandra
EVIDENCE of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble.
MONTANI R.; BALBUENA, C.; FRECHERO M. A.
SOLID STATE IONICS
ELSEVIER SCIENCE BV
In the context of the ionic transport in glasses, the concept of conduction channels (or pathways) has proved to be useful to rationalize both experimental and computational findings. In this paper we present an alternative way to put into evidence the existence of such channels in the diffusion time scale during a molecular dynamics experiment. To this purpose we use the so-called Isoconfigurational Method (IC) and the associated concept of particle propensity recently introduced by Widmer-Cooper, P. Harrowell, and H. Fynewever (Phys. Rev. Lett. 93, 135701 (2004)). The notion of particle propensity was employed to recognize the dynamically more active regions of the sample for the moving particles. We have identified these active regions as equivalent to the preexistent concept of conduction channels. These regions are detected from the very beginning and remain the same all along up to and during the diffusion times. Besides, our study reveals that those active regions are surrounded by a high concentration of non-bridging oxygens and consequently they support the scenario proposed by Greaves (J.Non-Cryst. Solids 71, 203 (1985)).