Multi-scale Modelling of Precipitation in Alloys

Abstract

Numerical modelling is becoming an increasingly important tool when developing new materials. However, material properties depend on physical phenomena spanning across a wide range of length and time scales. Therefore, it is not viable to incorporate all the essential effects into a single model. Hence, interconnected models operating on different length scales are needed. This doctoral work describes the development of such multi-scale models. Special attention is given to the Cluster Expansion (CE). CE is a modelling technique that connects electronic structure energetics to thermodynamics. The CE technique is applied to materials that are of interest to the aluminium industry. The thesis consists of a collection of the following articles "Atomistic simulations of early-stage clusters in AlMg alloys", "CLEASE: a versatile and user-friendly implementation of cluster expansion method", "Precipitate formation in aluminium alloys: Multi-scale modelling approach", "Training sets based on uncertainty estimates in the cluster-expansion method" and "Phase transformation pathway of Sn anode in magnesium batteries".