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SOE: Fachverband Physik sozio-ökonomischer Systeme

SOE 9: Poster - Glasses / Stat. Phys. Bio. / Networks (joint session DY/BP/CPP/SOE)

SOE 9.7: Poster

Tuesday, April 1, 2014, 09:30–12:30, P1

Ab-inito MD parameter estimation for Na diffusion in glasses — •Lars Winterfeld and Erich Runge — Institut für Physik, TU Ilmenau, 98693 Ilmenau

Molecular dynamics (MD) simulation provide a scalable method for the investigation of disordered systems like glasses. However, there is no generally accepted method for the determination of the MD model parameters. We present a new first-principle approach that allow us to self-consistently obtain such parameters by sampling an ensemble of representative configurations. We use MD to create these configurations and run ab-initio DFT calculations as basis for the subsequent fitting procedure. Results of this approach are compared for (Na₂O)_x−SiO₂ glass systems with those from the literature.