Characterization of amorphous Li x Si structures from ReaxFF via accelerated exploration of local minima

Jeju Island

Congreso; 72nd Annual Meeting of the International Society of Electrochemistry; 2021

We analize lithium-ion storage in graphite by thermodynamic and kinetic Monte Carlo (kMC) simulations. We conclude that the jump in partial molar entropy occurs in the system´s half occupancy (x=0.5) and it´s due to the transition from an ordered system, upon completing the filling of a first sublattice, to a disordered state, where it begins to fill a second sublattice of the system.