  Solute clusters affect the physical properties of alloys. Knowledge of the
atomic structure of solute clusters is a prerequisite for material
optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg
alloy were characterised by a combination of atom probe tomography and density
functional theory, making use of a hybrid data type that combines lattice
rectification and data completion to directly input experimental data into
atomistic simulations. The clusters input to the atomistic simulations are thus
observed experimentally, reducing the number of possible configurations. Our
results show that spheroidal, compact clusters are more energetically
favourable and more abundant.
