21351a
Lecture
SoSe 14: Atomistic Modeling of Li-based Batteries
Payam Kaghazchi
Information for students
Master-Course (6-th Semester), PhD-Course
Comments
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 close
13 Class schedule
Additional appointments
Wed, 2014-04-16 12:00 - 14:00First Meeting
Regular appointments
Wed, 2014-04-23 10:00 - 12:00
Wed, 2014-04-30 10:00 - 12:00
Wed, 2014-05-07 10:00 - 12:00
Wed, 2014-05-14 10:00 - 12:00
Wed, 2014-05-21 10:00 - 12:00
Wed, 2014-05-28 10:00 - 12:00
Wed, 2014-06-04 10:00 - 12:00
Wed, 2014-06-11 10:00 - 12:00
Wed, 2014-06-18 10:00 - 12:00
Wed, 2014-06-25 10:00 - 12:00
Wed, 2014-07-02 10:00 - 12:00
Wed, 2014-07-09 10:00 - 12:00
Wed, 2014-07-16 10:00 - 12:00