First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface

A first principles investigation of alloying effects of Re on the properties of Ni/Ni3Al interface was conducted using a plane-wave pseudopotential method. Re atoms were found to occupy Ni sites of the interface region in the following order of preference: gamma-Ni block, coherent (002) interface, gamma'-Ni3Al block. A series of interface models were constructed and the influence of the presence and location of Re atoms on the local interatomic interactions at the Ni/Ni3Al interface was evaluated in terms of Griffith rupture work and Mulliken's population analysis. Consistent with experimental fact, the substitution of Re for Ni at the coherent interfacial layer was found beneficial for improving the rupture strength and toughness of the Ni/Ni3Al interface. (c) 2006 Elsevier B.V. All rights reserved.