Deformation bands (DBs) formed in metals even in single crystals are known to give rise to the microstructural heterogeneities, thus contributing to some long-standing microstructure formation problems, such as the occurrence of recrystallization on the basis of deformed microstructure. Previous experimental transmission electron microscope (TEM) work has identified two types of DBs in the microscopic scale, i.e. kink bands and bands of secondary slips, showing the importance of understanding the slip activation for DBs. To extend the theory in mesoscale, single crystal and multi-crystal pure aluminium, as well as their corresponding crystal plasticity finite element (CPFE) models, are used in this paper to explore the effect of grain orientation, strain level and neighbouring grains on the formation of DBs. It is demonstrated that slip band intersection of primary and secondary slips is predicted to constrain the lattice sliding but facilitate the lattice rotation for the formation of DBs regarding the wall of DBs and its orientation. It is found that the impact of the above factors on the formation of DBs is caused by the slip field of primary slips. A sufficient amount of primary slips activated inside grains would be the key to the formation of distinct DBs with high area fraction and aspect ratio.