21351a
Vorlesung
SoSe 14: Atomistic Modeling of Li-based Batteries
Payam Kaghazchi
Hinweise für Studierende
Master-Course (6-th Semester), PhD-Course
Kommentar
CONTENT:
1. Introduction
Basics of Li-based batteries: Li-ion Batteries, Li-S batteries, Li-air Batteries, all-solidstate
Li-based batteries
2. Theoretical Methods
Force Fields
Many-Body Problem, TF and DFT
QM/MM
Orbital free DFT
The Supercell Approach, Bloch Theorem, Sampling of The Brillouin Zone
Pseudopotential Method
Transition State Optimization
Ab initio Thermodynamics
3. Modeling and Simulation Tools
Modeling Softwares
MM Simulation Softwares
DFT Simulation Softwares
4. Case Studies
Electrodes: Stabilities of Nanostructured Anodes for Li-ion Batteries, Mechanism of Li
Incorporation in Nanostructured Anodes for Li-ion Batteries, Structure of Cathode
Materials in Li-S and Li-air Batteries
Electrolyte: Diffusion of Li in Solid State Electrolytes
Electrode/Electrolyte Interfaces: Process of Electrolyte Decomposition on Anodes,
Structure of Solid Electrolyte Interphase on Graphene Schließen
13 Termine
Zusätzliche Termine
Mi, 16.04.2014 12:00 - 14:00First Meeting
Regelmäßige Termine der Lehrveranstaltung
Mi, 23.04.2014 10:00 - 12:00
Mi, 30.04.2014 10:00 - 12:00
Mi, 07.05.2014 10:00 - 12:00
Mi, 14.05.2014 10:00 - 12:00
Mi, 21.05.2014 10:00 - 12:00
Mi, 28.05.2014 10:00 - 12:00
Mi, 04.06.2014 10:00 - 12:00
Mi, 11.06.2014 10:00 - 12:00
Mi, 18.06.2014 10:00 - 12:00
Mi, 25.06.2014 10:00 - 12:00
Mi, 02.07.2014 10:00 - 12:00
Mi, 09.07.2014 10:00 - 12:00
Mi, 16.07.2014 10:00 - 12:00