Mechanics of Deformation in High Capacity Lithium-Ion Batteries

Huck Beng Chew, University of Illinois at Urbana-Champaign

Usage Details

The order of magnitude higher specific capacity of silicon electrodes compared to conventional graphite electrodes makes silicon the most promising electrode material for high performance lithium ion batteries. However, silicon cracks massively due to its huge volume expansion of about 300% during lithium insertion. Modeling efforts on lithiation-induced silicon fracture have been impeded by the lack of understanding of the interface structure bonding the silicon anode and the copper current collector. Leveraging on the computational scale of Blue Waters, ab-initio molecular dynamics calculations using VASP will provide insights into the structure and properties of Cu/Si interfaces as a function of lithium concentration.