Revealing the Al/L12-Al3Zr inter-facial properties: Insights from first-principles calculations

To uncover the mechanical performance and micro-structure of Al/L12-Al3Zr interface through density functional theory, four interface models are investigated considering two different terminations of L12-Al3Zr surfaces along the [001] direction. Results indicated stacking sequence and atom type between two phases influences the mechanical performance of the interface quite well. The interface consisting of four Al atom-terminated Al(001) slab as...