The first-principles calculations were conducted to investigate kinetic behavior of B atom at the surface of Al alloy. The cohesive energies of Al-B solid solution was calculated and the migration behaviors of Al atom surrounding with B atom and no B atom on the Al (1 0 0) and (1 1 1) surfaces were compared to investigate the structure of supersaturated Al-B solid solution and the effect of B on preferred orientation of the Al-B films. Furthermore, the local lattice distortions and elastic modulus were determined to estimate solid solubility and performance. The results indicate that the B atom was trapped in Al lattice by dynamics to form octahedral-interstitial solid solution. And the introduction of B atom led to the enhancement of Al lattice integrity, and tend to (1 1 1) preferred orientation.