From Semiconductors to High-Strength Steels
and Back Again
Mira Todorova, Liverios Lymperakis, Blazej Grabowski, Tilmann Hickel, and Jörg Neugebauer
Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany
Traditionally, semiconductor physics and physical metallurgy are major scientific areas which appear to have little in common. Indeed, most of the scientific concepts are specific to the respective fields and sharing concepts between these fields is rare. With the advent of accurate experimental and computational tools to analyze and describe materials at the atomistic scale new opportunities open to transfer concepts originally developed for one field into the other.
Examples will be given in the talk how ab initio based multiscale approaches that have originally been developed in semiconductor physics could be successfully employed to design ultra-high-strength steel, identify the atomistic origin of critical failure mechanisms such as hydrogen embrittlement, as well as to understand the electrochemical nature of corrosion mechanisms. Vice versa, by transferring and extending concepts originally developed in physical metallurgy or in electrochemistry to semiconductor physics new theoretical concepts could be developed, which provide new insights and opportunities. Examples to be discussed cover defect phase diagrams which provide a new perspective on the thermodynamic stability of doped semiconductors or the identification of the kinetic solubility limits of technologically important wide bandgap semiconductors such as InGaN.