2024 Edward DeMille Campbell Memorial Lecture: Christopher A. Schuh, FASM, Northwestern University

2024 Edward DeMille Campbell Memorial Lecture

Christopher A. Schuh, FASM
Northwestern University

“The Coming Age of Computationally Designed Grain Boundary Chemistry”

We have known for many decades that grain boundaries (GBs) not only affect, but often dominate, the properties of polycrystals. And yet, our understanding of structure-chemistry-property connections for GBs has largely focused on individual cases, specific alloys, and certain high-symmetry boundaries. Through that focused effort, GB science has come a long way in its ability to explain specific observations. The premise of this talk, however, is that we are now entering the age of GB design, in which the tools of computation and data science allow us, for the first time, to rigorously address the “inverse problem”: designing polycrystalline materials from a blank slate to achieve GB networks with desired structures and properties. The key to this paradigm shift is the ability to treat all the diverse atomic environments in the GB network as a quantifiable spectrum, producing a so-called “spectral model” connecting GB structure, chemistry, and properties. This talk will review what is now a complete first draft of the GB spectral model for GB chemistry in metal alloys, including all the thermodynamic elements needed to make predictions of GB configuration and energetics across the full span of an alloy phase diagram. Applications to experiments, to materials design, and to the commercialization of new alloys will be discussed.