Energy of Ni/Ni${}_3$Al Interface: a Temperature-Dependent Theoretical Study

Using plane wave {$\mathit{\text{ab-initio}}$} and Monte Carlo techniques, the Ni/Ni${}_3$Al interfacial energy is studied and the results from the different techniques are critically compared. Two issues deserved special attention: the dependency of the interface energy with the supercell size, for the {$\mathit{\text{ab-initio}}$} calculations, and the temperature dependence of the interface energy. The calculations show that from 0K up to 1000 K that energy decreases by 1 mJ/m${}^2$.