Abstract
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.
Highlights
The control of harmful impurities such as Fe in cast Al-Si alloys is becoming ever more important as the demand for the use of scrap materials increases
The calculation of phase diagrams from critically assessed thermodynamic data provides an invaluable tool for providing such an understanding
Assessed thermodynamic data are derived through careful analysis of all the experimental studies of thermodynamic properties and phase diagram information for a given system
Summary
The control of harmful impurities such as Fe in cast Al-Si alloys is becoming ever more important as the demand for the use of scrap materials increases. We considered in detail certain key phases of Al6Mn, Al13Fe4 and a-Al(Fe,Mn)Si, which may form during the solidification of commercial aluminium alloys.[1,2,3] This included a thorough survey of published information on the thermodynamic properties, phase equilibria and crystal structures for these phases coupled to the calculation of the lattice parameters and enthalpies of formation using ab initio density-functional theory (DFT). These results allowed us to make key decisions related to the thermodynamic models used for these phases.
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