Electron theory in materials modeling

This paper addresses four different areas of research that were of interest to the early readers of Acta Metallurgica, namely the Engel–Brewer theory for structural prediction, the CALPHAD methodology for phase diagram prediction, the 2γ-state hypothesis for the magnetic properties of fcc iron, and the Griffith criterion for brittle fracture. We discuss how the advent of density functional theory during the past 50 years has helped provide not only quantitative input into these areas, but also a firm framework for qualitative conceptual models.