Regensburg 2022 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 15: Materials for Energy Storage (joint session KFM/CPP)

KFM 15.6: Vortrag

Mittwoch, 7. September 2022, 11:25–11:45, H7

Study on Li Ion Diffusion in LixV2O5 using First Principle Calculations and Kinetic Monte Carlo Simulations — •Fabian Dietrich1, Eduardo Cisternas1, Marcelo Pasinetti2, and Gonzalo Dos Santos2,31Universidad de La Frontera, Temuco, Chile — 2Universidad Nacional de San Luis, CONICET, San Luis, Argentina — 3Universidad de Mendoza, Mendoza, Argentina

We study the Li diffusion in LixV2O5 (0<x ≤ 1) - a potential cathode material for Lithium ion batteries. Different diffusion pathways in this material in dependence on the Li ion concentration are investigated by applying first-principles calculations. The results are used to obtain the corresponding diffusion coefficients by employing two complementary methodologies: Kinetic Monte Carlo (KMC) simulations and a statistical thermodynamics approach. The KMC simulations for two different crystal planes give new evidence that the diffusion occurs mainly along the [010] direction, while the corresponding diffusion coefficients show a temperature dependence obeying the Arrhenius’ Law. The necessity of the consideration of concentration-dependent barrier heights in the KMC simulations are demonstrated by looking at the significant changes of the concentration-dependence of the diffusion coefficients. The simulated diffusion coefficients of the combined approach show a good quantitative agreement with experimental data reported previously.

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2022 > Regensburg