The 7xxx series of aluminium alloys have exceptionally high strength and are used for structural applications, however some of these alloys suffer from environmentally assisted cracking. The aim of this project is to investigate the causes of this cracking through atomistic simulation, with a particular focus on hydrogen embrittlement.
Density functional theory is a robust approach to material simulation on the scale of tens or a few hundred atoms. Whilst limited to only small systems, DFT can uncover bonding and chemical behaviour that is inaccessible to classical models which do not take an accurate account of electronic structure. In the project, microstructures of interest are probed computationally to expose the effects of hydrogen and alloying elements on the mechanical properties of the alloys from first principles.
Currently being investigated is the effects of segregated elements (like Cu, Z, H) on the cleavage behaviour of grain boundaries and bulk structures.