The mechanical and electronic properties of Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe and Ti: First-principles study

The adhesion and ductility of (100) and (110) Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe, and Ti have been investigated using first-principles methods. Fe and Ti can enhance the adhesion of (100) and (110) interfaces. Mg and Zn have the opposite effect. Interfacial electronic structures have been created to analyze the changes of the work of adhesion. It is found that more charge is accumulated at interfaces alloyed by Fe and Ti compared with pure Al/TiC. There is also an obvious downward shift in the Fermi energy of Fe, Ti at the interface. Furthermore, the unstable stacking fault energies of the interfaces are calculated; the results demonstrate that the preferred slip direction is the 〈110〉 direction for (100) and (110) Al/TiC. Based on the Rice criterion of ductility, the results predict that Mg, Fe, and Ti are promising candidates for improving the ductility of Al/TiC interfaces. (paper)