Heterogeneous nucleation of T1 precipitates in solid solution of Al-Cu-Li alloys from Ag-rich structures: An ab initio study

As the major strengthening phase, T1 precipitates contribute over 60% of strength to the advanced Al-Cu-Li alloys. Its nucleation is the first critical step in determining how many nanoparticles will make such contribu-tions. Alloying Mg and Ag has been widely used to promote the formation of T1 precipitates, however, its mechanism remains ambiguous due to the difficulties of imaging solute atoms at the beginning of nucleation. Thanks to the density functional theory (DFT) tools, in this work, we proposed an zeta-like Al2Ag metastable structure that can efficiently reduce the resistance to dislocation dissociation, in turn promoting the T1 nucle-ation. By solving for Ag distribution and interfacial energy within a robust chemical potential window, we have determined that Ag clusters contribute significantly to the early stages of T1 nucleation. Our work is enlightening for achieving high-strengthening Al-Li alloys by heterogeneous nucleation engineering of T1 precipitates.