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Precipitation during high temperature aging of Al-Cu alloys is analyzed bymeans of the integration of classical nucleation theory and phase-fieldsimulations into a multiscale modelling approach based on well-establishedthermodynamics principles. In particular, thermal stability of ${\theta}''$,${\theta}'$ and ${\theta}$ precipitates was assessed from first principlescalculations of the Helmholtz free energy while homogeneous and heterogeneousnucleation of ${\theta}''$ and ${\theta}'$ was analysed using classicalnucleation theory. Precipitate growth was finally computed by means ofmesoscopic phase-field model. The model parameters that determinequantitatively the driving forces for each transformation were obtained bymeans of first principles calculations and computational thermodynamics. Thepredictions of the models were in good agreement with experimental results andprovided a comprehensive understanding of the precipitation pathway in Al-Cualloys. It is envisaged that the strategy presented in this investigation canbe used in the future to design optimum microstructures based on theinformation of the different energy contributions obtained from firstprinciples calculations.

Precipitation during high temperature aging of Al-Cu alloys: a multiscale analysis based on first principles calculations