Electronic structure and related properties of Pd/TiAl membranes

First principles calculations reveal that the L10 TiAl bulk is energetically favorable among several crystal structures and the Ti–Al interaction has different effects on the electronic structures of Ti and Al. Calculations also show that a number of four surface layers is sufficient to get a converged work function and surface energy for both fcc Pd and L10 TiAl, and the Al-terminated (100) and (110) TiAl surfaces possess lower surface energies than other surface configurations. In addition, it is revealed that interface orientation and atomic configuration have some effects on various properties of Pd/TiAl interfaces. Interestingly, the high bond strengths and negative interface energies suggest that the Pd/TiAl interfaces would be energetically favorable and thermally stable, which seem good for the lifetime of Pd/TiAl membranes.