Energy of Ni/Ni3Al interface: A temperature-dependent theoretical study

Using plane wave ab-initio and Monte Carlo techniques, the Ni/Ni3Al 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 ab-initio calculations, and the temperature dependence of the interface energy. The calculations show that from 0 K up to 1000 K that energy decreases by 1 mJ/m2.

► Inclusion of two sentences and a new paragraph in the section 5. ► The inclusion of anharmonic effects will not result in a better description of the interface energy. ► A better description can be get by including to the internal energy the volume variation contribution. ► The contribution to the internal energy of the volume variation cannot be computed by DFT.