The extreme volume change of Si electrodes during charging/discharging cycles has motivated researchers to investigate the reaction mechanism and structural evolutions of Si anodes, especially for the study of complex kinetics and thermodynamics for crystalline-to-amorphous and amorphousto-amorphous phases transformation. For the theoretical study, one major challenge is to reproduce the voltage curves under different paths of lithiation and delithiation, and the other is to capture the structural evolution under different paths.