A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy.Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron microscopy or on thermal analysis of the processes. The information obtained from these techniques cannot, however, provide a coherent picture of all the complex transformations that take place during decomposition of supersaturated solid solution. Thermal analysis, high resolution dilatometry, (high resolution) transmission electron microscopy and density functional calculations are combined to study precipitation kinetics, interfacial energies, and the effect of second phase precipitates on the mechanical strength of the alloy. Data on both the coherent and semicoherent orientations of the ′′ / interface are reported for the first time. The combination of the different characterization and modelling techniques provides a detailed picture of the precipitation phenomena that take place during aging and of the different contributions to the strength of the alloy. This strategy can be used to analyse and design more complex alloys.

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Nb-silicide based alloys could be used at T > 1423 K in future aero-engines. Titanium is an important additive to these new alloys where it improves oxidation, fracture toughness and reduces density. The microstructures of the new alloys consist of an Nb solid solution, and silicides and other intermetallics can be present. Three Nb5Si3 polymorphs are known, namely αNb5Si3 (tI32 Cr5B3-type, D8l), βNb5Si3 (tI32 W5Si3-type, D8m) and γNb5Si3 (hP16 Mn5Si3-type, D88). In these 5–3 silicides Nb atoms can be substituted by Ti atoms. The type of stable Nb5Si3 depends on temperature and concentration of Ti addition and is important for the stability and properties of the alloys. The effect of increasing concentration of Ti on the transition temperature between the polymorphs has not been studied. In this work first-principles calculations were used to predict the stability and physical properties of the various Nb5Si3 silicides alloyed with Ti. Temperature-dependent enthalpies of formation were computed, and the transition temperature between the low (α) and high (β) temperature polymorphs of Nb5Si3 was found to decrease significantly with increasing Ti content. The γNb5Si3 was found to be stable only at high Ti concentrations, above approximately 50 at. % Ti. Calculation of physical properties and the Cauchy pressures, Pugh’s index of ductility and Poisson ratio showed that as the Ti content increased, the bulk moduli of all silicides decreased, while the shear and elastic moduli and the Debye temperature increased for the αNb5Si3 and γNb5Si3 and decreased for βNb5Si3. With the addition of Ti the αNb5Si3 and γNb5Si3 became less ductile, whereas the βNb5Si3 became more ductile. When Ti was added in the αNb5Si3 and βNb5Si3 the linear thermal expansion coefficients of the silicides decreased, but the anisotropy of coefficient of thermal expansion did not change significantly.

The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier transform solver to compute the mechanical fields (Bertin et al., 2015). The original simulation strategy was modified to include straight dislocation segments by means of the field dislocation mechanics method and was applied to simulate the interaction of an edge dislocation with a θ precipitate in an Al-Cu alloy. It was found that the elastic mismatch has a negligible influence on the dislocation/precipitate interaction in the Al-Cu system. Moreover, the influence of the precipitate aspect ratio and orientation was reasonably well captured by the simple Orowan model in the absence of the stress-free transformation strain. Nevertheless, the introduction of the stress-free transformation strain led to dramatic changes in the dislocation/precipitate interaction and in the critical resolved shear stress to overcome the precipitate, particularly in the case of precipitates with small aspect ratio. The new multiscale approach to study the dislocation/precipitate interactions opens the possibility to obtain quantitative estimations of the strengthening provided by precipitates in metallic alloys taking into account the microstructural details.

Precipitation during high temperature aging of Al−Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale modelling approach based on well-established thermodynamics principles. In particular, thermal stability of θ'', θ' and θ precipitates was assessed from first principles calculations of the Helmholtz free energy while homogeneous and heterogeneous nucleation of θ'' and θ' was analysed using classical nucleation theory. Precipitate growth was finally computed by means of mesoscopic phase-field model. The model parameters that determine quantitatively the driving forces for each transformation were obtained by means of first principles calculations and computational thermodynamics. The predictions of the models were in good agreement with experimental results and provided a comprehensive understanding of the precipitation pathway in Al−Cu alloys. It is envisaged that the strategy presented in this investigation can be used in the future to design optimum microstructures based on the information of the different energy contributions obtained from first principles calculations.