First-Principles Study on the Mechanical Properties of Lithiated Sn Anode Materials for Li-Ion Batteries

Abstract

To deeply understand macroscopic failure behaviour of Sn anode materials for Li-ion batteries and make an optimization to electrode materials, based on first-principles calculation, this thesis systematically investigates evolution of mechanical properties of active materials and interfacial mechanical properties of electrode-collector interfaces during lithiation processes. The micromechanical failure mechanism of Sn anodes is given. Based on obtained interface failure mechanism, an optimization to interface properties of electrode-collector interface is further conducted by using dopants.