The electronic structure and fracture-energy characteristics of the interface were investigated by using the full-potential linear muffin-tin orbital method. The crystal geometry of the coherent interface was optimized, and the ideal work of adhesion and the interfacial shear energies were calculated. For the first time, using first-principles calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model; with a generalized restoring force law. The bonding at the coherent interface was found to be close to that of bulk NiAl, but the appearance of misfit dislocations led to a marked weakening of the interface.

Ab initio Study of Interfacial Strength and Misfit Dislocations in Eutectic Composites - NiAl/Mo. N.I.Medvedeva, Y.N.Gornostyrev, O.Y.Kontsevoi, A.J.Freeman: Acta Materialia, 2004, 52[3], 675-82