Understanding the Thermodynamics and Crystal Structure of Complex Fe Containing Intermetallic Phases Formed on Solidification of Aluminium Alloys

Ab initio density-functional theory calculations were carried out to investigate the energetics and structure of key Fe-containing intermetallic phases that precipitate from cast Al-Si alloys. These results were compared with published experimental information and used to provide insight into developing improved models to describe the thermodynamic properties of these phases.