The transition in grain size with Si content in Al-Si alloys has been systematically investigated by the Cellular Automaton-Finite control Volume Method (CAFVM) to understand the operating mechanisms for this behavior. Three aspects: growth restriction factor (GRF), the chemical driving force (CDF) and the constitutional undercooling (Delta T-C) have been demonstrated to affect the microstructure formation, and among them the Delta T-C plays the most important role. Furthermore, it is also shown that the surface modification of the nucleant particles by silicon significantly influences the grain formation. However, the combined effects of the investigated factors on the grain size were not sufficiently strong to cause a grain size change similar to that observed experimentally. This implies that there could be other mechanisms that control the transition.