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Abstract In this present work, we systematically studied the properties of metastable Al3Ti/Al (L12-Al3Ti/Al) low-index coherent interface, including structure stability, fracture behavior, plasticity, stacking fault energy, electron structure, and density… Click to show full abstract
Abstract In this present work, we systematically studied the properties of metastable Al3Ti/Al (L12-Al3Ti/Al) low-index coherent interface, including structure stability, fracture behavior, plasticity, stacking fault energy, electron structure, and density of states by first-principles calculation. The results of the rigid scheme indicated that the strongest interfaces of L12-Al3Ti(001)/Al(001), L12-Al3Ti(110)/Al(110), and L12-Al3Ti(111)/Al(111) were stacked similarly to bulk L12-Al3Ti or Al, and the work of adhesion (Wad) of 2.78, 2.81, and 1.83 J/m2, respectively. In the rigid scheme, the theoretical tensile strength for L12-Al3Ti(001)/Al(001), L12-Al3Ti(110)/Al(110), and L12-Al3Ti(111)/Al(111) interfaces were 15.30, 14.23 and 12.39Gpa, respectively. We simulated the fracture behavior by the full-relaxed scheme, and tensile stresses are 10.65, 10.10, and 8.27 GPa for L12-Al3Ti(001)/Al(001), L12-Al3Ti(110)/Al(110), and L12-Al3Ti(111)/Al(111) interfaces, respectively. Furthermore, our findings revealed that the interfaces were prone to break on the Al side in the full-relaxed stretching scheme, which was closer to reality. Moreover, the partial density of states (PDOS) indicated that s-p-d hybridization orbitals formed among the Al and Ti atoms. Finally, unstable stacking fault energy and Rice ratio indicated that the L12-Al3Ti(001)/Al(001), L12-Al3Ti(110)/Al(110) interfaces had good plasticity to some extent. However, it can start slipping in direction with D = 3.02 and turn into another direction after μ/b = 0.11.