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Based on the HRTEM observations about the Al/Al2.5Cu0.5Zr coherent interface, the effects of Si, Fe and Ti on the adhesion and ductility of the Al2.5X0.5Zr are investigated using first-principles methods. Six possible interfacial structural models are provided. The interfacial separation obtained by Model V is well in agreement with experimental results. This means Model V is the optimal structure...
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