Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 35: Interfaces

MM 35.4: Talk

Wednesday, March 14, 2018, 12:30–12:45, H 0107

Understanding chemical trends of solute-GB segregation by high-throughput analytics — •Liam Huber, Blazej Grabowski, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH

Microstructure evolution is critically influenced by solute interaction with grain boundaries (GBs). Depending on the mobility and driving force of solutes to segregate at GBs, even small additions of alloying elements may have a dramatic effect on microstructure evolution. We present high-throughput calculations of solute segregation to aluminium grain boundaries using a variety of available classical potentials. Using a cluster geometry unrestricted by periodic boundary conditions, we sample both high-symmetry boundaries commonly found in literature, as well as low-symmetry boundaries which are ubiquitous in real materials. We extract simplified descriptors based on the local structure and build models for predicting segregation energies on a per-site basis. To test the predictive capability of these models we apply data science techniques. We show that despite their relative simplicity these models deepen our physical understanding and provide novel insights into the nano-scale effects which influence solute-GB interaction. Based on this insight we discuss how to calculate model parameters a priori, leading to fit-free segregation predictions.