Regensburg 2016 – wissenschaftliches Programm

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

MM: Fachverband Metall- und Materialphysik

MM 14: Transport II: Atomic and ionic transport

MM 14.4: Vortrag

Montag, 7. März 2016, 16:45–17:00, H53

Descriptors of lithium-ionic conductivity from first-principles molecular dynamics — •Leonid Kahle¹, Aris Marcolongo¹, Nicola Marzari¹, and Boris Kozinsky² — ¹Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland — ²Robert Bosch LLC, Research and Technology Center, Cambridge, Massachusetts 02142, USA

We present a high-throughput study of lithium-ion conductivities obtained from extensive first- principles molecular dynamics simulations. Structures and trajectories are analyzed using methods and algorithms mutated from the field of computational geometry. First, we introduce a rigorous approach to discretize the volume of any arbitrary crystal structure into physically meaningful interstitial sites. Then, we illustrate how to track atoms or ions of interest through the course of a simulation and how to detect jumps between interstitial sites with high spatial and temporal resolution. This approach allows us to correlate dynamical, structural and chemical properties of sites and materials with observables such as occupation densities and jump frequencies. We will conclude with the results obtained analyzing 3300 Born-Oppenheimer molecular dynamics simulations performed on 1200 Li-containing structures at varying temperatures, with the aim of identifying critical descriptors for Li-ion transport.