first principles

Thermodynamics and kinetics of Li-intercalation compounds: Dr. Anton Van der ven

5d ago

SOURCE

Description

Most materials of technological importance can undergo a variety of phase transformations ranging from order-disorder transitions, martensitic transformations and diffusional phase transformations requiring compositional redistribution. This is especially true in electrode materials used in Li-ion batteries. In this talk I will describe how macroscopic thermodynamic and kinetic properties of real materials can be predicted from first principles and how this information can be used to shed light on important phase transformations. The approach relies on statistical mechanical techniques that link electronic structure calculations to relevant free energies and phenomenological kinetic constants such as diffusion coefficients. Examples of phase transformations in Li-intercalation compounds used as electrodes in Li-ion batteries and in hydrides will be described.

first principles

Thermodynamics and kinetics of Li-intercalation compounds: Dr. Anton Van der ven

Tags

Description