Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces

Oxidation behavior of the two-phase Nb/Nb5Si3 composite is of significant importance for the potential applications of the composite at high-temperature conditions. We investigate the atomic-scale oxidation mechanism of the Nb/Nb5Si3 composite with first-principles density-functional theory and thermodynamics analysis. In particular, the effects of energetics, thermodynamics, segregation, and interfaces are identified. The clean composite surface is found to be composed of both Nb(110) and Si-terminated Nb5Si3(001). Energetics and thermodynamics calculations show that, during the oxidation process, the Nb(110) surface is oxidized first, followed by the segregation of niobium of the Nb5Si3(001) surface and subsequent oxidation of the Nb element of Nb5Si3. High coverage of oxygen results in dissolved oxygen in bulk Nb through the diffusion of oxygen in the surface and at the interface. The theoretical investigation also provides an explanation, at the atomic-scale, for the experimental observation that the oxidation layer is essentially composed of niobium oxide and almost free of silicon. Furthermore, the methodology of this work can be applied to investigations of the oxidation behavior of other two-phase and multi-phase composites. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773447]