Modeling of precipitation in Al alloys

Abstract

Objective was the development of a computational model of precipitation from a supersaturated alloy solid solution. The model is based on the formalism of chemical-reaction-rate theory combined with classical descriptions of precipitate thermodynamic properties and a mean-field treatment of diffusion-limited growht and coarsening. For the case of precipitation of Al{sub 3}Sc in supersaturated Al-Sc alloys, it is demonstrated how the model can be used to calculate number densities and size distributions of precipitates as a function of aging time and temperature, including effects of continuous cooling and thermally generated point defects. Application of the model to a specific alloy system requires knowledge of diffusion data, point defect energetics, and thermodynamic properties for bulk phases and interphase interfaces. For interfaces and point defects, thermodynamic data can be difficult to measure and reliable values of defect free energies are often unavailable. For this reason, part of the efforts were devoted to applying semiempirical and first-principles atomistic techniques to the calculation of interfacial and point-defect thermodynamic properties. This report discusses applications for interphase interfaces in the Al-Ag, Al-Sc, and Al-Li alloy systems. We also describe atomistic work aimed at understanding the energetics of vacancy clusters in Al. These clusters serve as sinks for isolated vacancies during aging and their growth can lead to more complex defects, such as dislocation loops, that act as heterogeneous nucleation sites.