| 초록 |
We investigate the motion and dynamics of a Li atom in amorphous SiO by performing a series of first principles-based atomistic simulations. We perform Monte Carlo simulations to generate realistic SiO structures with varying O-to-Si ratios. Then, we implement a path sampling scheme to obtain detailed thermodynamic information when a Li atom penetrates an SiO matrix. Electronic structure analysis reveals that the thermodynamic stability of a Li atom is determined by local Si-O network environment surrounding Li. The identified thermodynamic information regarding the Li dynamics in SiO provides additional insight into the Li insertion and extraction kinetics in silicon-based Li-ion batteries. |
