The Al4C3 phase was precipitated via a reaction of graphene (Gr) with Al during selective laser melting (SLM). The interfacial nature of the Gr (0001)/Al4C3 (0001) interface was determined using the first-principle calculation. The simulation results showed that the influence of the stacking site on the interfacial structure was limited and the Al-termination interface presented a more stable structure than the C-termination interface. The Al-termination-CH site interface had the largest work of adhesion (6.28 J/m2) and the smallest interfacial distance (2.02 Å) among the four interfacial structures. Mulliken bond population analysis showed that the bonding of the Al-termination interface was a mixture of covalent and ionic bonds and there was no chemical bonding in the C-termination interface.
Keywords: first principle; graphene; interface alloying; interfacial bonding; selective laser melting.