The Our investigation first aimed at understanding the underlying principles governing aluminum segregation within this system. An important observation is that aluminum exhibits a significant preference for the substitutional site (0.99 eV) over the interstitial site (2.77 eV) in bulk silicon. Furthermore, our findings indicate that it is energetically more favorable for aluminum to occupy the grain boundary substitutional site (0.9 eV) compared to the bulk site (0.99 eV). This intriguing behavior implies that aluminum's segregation tendency is profoundly influenced by the grain boundary environment.