Enhanced interfacial properties of Ni-coated Ti3C2 MXene on Al-matrix composites: A first-principles investigation

Abstract

Ti₃C₂ MXene may have a far-reaching prospect as a reinforcing phase for Al-matrix composites. Coating Ni on the Ti₃C₂ surface is an important method to improve the wettability of the Al-Ti₃C₂ interface and to enhance the bonding strength between Ti₃C₂ and the Al matrix. In this paper, the interfacial relationships of Al/Ti₃C₂ and Ni/Ti₃C₂ interfaces are investigated by means of first-principles calculations, and the differences between Al(111) and Ni(111) and Ti₃C₂(001) are compared. Firstly, the Al(111)/Ti₃C₂(001) and Ni(111)/Ti₃C₂(001) interface structures are constructed by lattice mismatch theory. Then, the adhesion work and interface energy of the two interfacial structures are calculated. The results show that the adhesion work and interface energy of Al(111)/Ti₃C₂(001) are 2.5 J/m² and − 0.15 J/m², respectively, and those of Ni(111)/Ti₃C₂(001) are 4.03 J/m² and 0.77 J/m², respectively. Finally, the electronic properties of the Al(111)/Ti₃C₂(001) and Ni(111)/Ti₃C₂(001) interfaces are analyzed and discussed. The results indicate that the main bonding type of Al(111)/Ti₃C₂(001) is metallic bonding, while that of Ni(111)/Ti₃C₂(001) is ionic and metallic bonding. By analyzing the interfacial properties of Ti₃C₂ MXene with Al after Ni coating on its surface from the perspective of theoretical calculations, this work provides theoretical support for analyzing the improvement of interfacial structure of Al-matrix composites by Ni-coated Ti₃C₂.