In this paper, the effects of rare earth elements La, Ce, Sc, and Y on the bond strength of the aluminum–lithium alloy δ’ (Al3Li)/Al interface are investigated using first-principles calculations. The results show that the interfacial energy decreases after substitutional doping of Al atoms on both sides of the interface by rare earth elements, respectively, with values ranging from −2.0664 eV/Å2 to −1.9720 eV/Å2. The interfacial energy decreased by 2.0841 eV/Å2 and 2.0709 eV/Å2 when Ce and Sc elements replaced Al in the matrix, respectively. Uniaxial interfacial tensile simulations of Al/ Al3Li showed that the strain elongation of the material increased from 24 % to 42 % for the pure interface after doping with Sc elements at the interface. The same tensile tests yielded a maximum elongation at break of 3.25 % for Al-Li alloy after artificial aging at 0.6 % Sc content. Observation of the microstructure of the materials before and after rare earth doping using TEM reveals that the content of nanoscale Al3(Sc, Li) composite particles increases with the increase of Sc content after artificial aging at 185 °C for 10 h. Moreover, the presence of Al3Sc refines the precipitated phase of the alloy and improves the plastic toughness of the material.
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