Regensburg 2010 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
DF: Fachverband Dielektrische Festkörper
DF 18: Glasses II (Joint Session of DY, DF, CPP)
DF 18.3: Vortrag
Donnerstag, 25. März 2010, 10:15–10:30, H38
Assessing the predictive power of the Reverse Monte Carlo Method for amorphous systems — •Christian Robert Müller1, Michael Schuch2, and Philipp Maass2 — 1Theoretical Physics II, Technische Universität Ilmenau, 98684 Ilmenau, Germany. — 2Fachbereich Physik, Universität Osnabrück, 49069 Osnabrück, Germany.
The quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems is investigated. To this end diffraction data from a molecular dynamics (MD) simulation of a lithium silicate glass are calculated and used to generate RMC models with different protocols and starting configurations. This allows us to directly compare structural properties of the RMC models with the original MD structures and hence assess the predictive power of the RMC method. It is found that partial distribution functions and properties on small length scales are well reproduced by the RMC modeling. However, properties in the medium-range order, as, for example, ring size distributions are not well captured. We further show that certain medium-range order features of the RMC models can be a mere consequence of the chosen starting configuration when using commonly applied RMC protocols. Due care therefore has to be exercised when extracting structural features from RMC models in the medium-range order regime and when using corresponding information as a basis for subsequent studies of ion transport properties.