A systematic study of interface properties for L12-Al3Sc/Al based on the first-principles calculation.

• The current work describes systematical analysis of the structure stability, thermodynamic, strength, and electron properties, as well as unstable stacking fault energy, plasticity, and fracture behavior of low-index coherent interface, using first-principles. • Calculation of the rigid model shows that the bulk-like structure interface is the most stable, with the largest interface strength. Using tensile simulation of the full relaxation model, our findings indicate that the interface fracture is easier to break on the aluminum side. • Results of the electronic structure and density of states indicate that the atomic orbitals of the interfacial atoms, are hybridized to form s-p-d hybrid orbitals. Moreover, stability of the resulting surface after the fracture of L1 2 -Al 3 Sc(0 0 1)/Al (0 0 1) is poor. • Unstable stacking fault energy and Rice ratio indicate that the L1 2 -Al 3 Sc/Al interface has good plasticity. In addition, L1 2 -Al 3 Sc(1 1 1)/Al(1 1 1) exhibits the best plasticity in the 〈−1 1 0〉 direction, but L1 2 -Al 3 Sc(0 0 1)/Al(0 0 1) and L1 2 -Al 3 Sc(1 1 0)/Al(1 1 0) interfaces have higher strength. In current work, we used the first-principles to describe the structure stability, thermodynamic, strength, and electron properties, as well as unstable stacking fault energy, plasticity, and fracture behavior of low-index coherent interfaces (L1 2 -Al 3 Sc(0 0 1)/Al(0 0 1), L1 2 -Al 3 Sc(1 1 0)/Al(1 1 0), and L1 2 -Al 3 Sc(1 1 1)/Al(1 1 1)). Results showed that the structure of the strongest interfaces of L1 2 -Al 3 Sc(0 0 1)/Al(0 0 1), L1 2 -Al 3 Sc(1 1 0)/Al(1 1 0), and L1 2 -Al 3 Sc(1 1 1)/Al(1 1 1) were stacked similarly to bulk L1 2 -Al 3 Sc or Al, as evidenced by the adhesion work (W ad) of 2.32, 2.53, and 1.91 J/m², respectively. The calculated tensile stress in the rigid scheme is 15.30, 14.23, and 12.39 Gpa for L1 2 -Al 3 Sc(0 0 1)/Al(0 0 1), L1 2 -Al 3 Sc(1 1 0)/Al(1 1 0), and L1 2 -Al 3 Sc(1 1 1)/Al(1 1 1) interfaces, respectively, whereas the corresponding tensile stress in the full-relaxed scheme is 10.65, 10.10 and 8.27 GPa, respectively. Furthermore, our findings revealed that the interfaces were prone to breaking on the Al side in the full-relaxed scheme, which is closer to reality. Moreover, the analysis of the partial density of states (PDOS) revealed the presence of s-p-d hybridization orbitals among the interfacial atoms. Finally, unstable stacking fault energy and Rice ratio indicated that the interfaces are plastic when subjected to shear stress in 〈1 0 0〉, 〈1 1 0〉, 〈−1 1 0〉, or 〈1 1 −2〉 directions. [ABSTRACT FROM AUTHOR]