Janghyuk Moon

Mechanochemically Reduced SiO2 by Ti Incorporation as Lithium Storage Materials

This study presents a simple and effective method of reducing amorphous silica (a-SiO2 ) with Ti metal through high-energy mechanical milling for improving its reactivity when used as an anode material in lithium-ion batteries. Through thermodynamic calculations, it is determined that Ti metal can easily take oxygen atoms from a-SiO2 by forming a thermodynamically stable SiO2-x /TiOx composite, meaning that electrochemically inactive a-SiO2 is partially reduced by the addition of Ti metal powder during milling. This mechanically reduced SiO2-x /TiOx composite anode exhibits a greatly improved electrochemical reactivity, with a reversible capacity of more than 700 mAh g(-1) and excellent cycle performance over 100 cycles. Furthermore, an enhancement in the mechanical and thermal stability of the composite during cycling can be mainly attributed to the in situ formation of the SiO2-x /TiOx phase. These findings provide new insight into the rational design of robust, high-capacity, Si-based anode materials, as well as their reaction mechanism.

Stress-diffusion Full Coupled Multiscale Simulation Method for Battery Electrode Design

In this paper, we device stress-diffusion full coupling multiscale analysis method for battery electrode simulation. In proposed method, the diffusive and mechanical properties of electrode material depend on Li concentration are estimated using density function theory(DFT) simulation. Then, stress-diffusion full coupling continuum formulation based on finite element method(FEM) is constructed with the diffusive and mechanical properties calculated from DFT simulation. Finally, silicon nanowire anode charge and discharge simulations are performed using the proposed method. Through numerical examples, the stress-diffusion full coupling method shows more resonable results than previous one way continuum analysis.