How do alloying elements behave at the grain boundary?

Group leader Liam Huber explains his latest research in a video interview

September 29, 2021

On an atomic scale, the area of a material in which different crystalline structures come together is known as a grain boundary. In this video, Liam Huber investigates the behavior of alloying elements at grain boundaries. Identifying impracticalities in quantum mechanical simulation, Huber uses classical simulation to study how atoms behave at the grain boundary and how this influences the properties of that grain boundary. Huber also employs machinelearning to make predictions and to extend the insights provided by the study. Going forward the research will seek to further explain the influence of a range of variations including, most significantly, temperature.

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Liam Huber, Raheleh Hadian, Blazej Grabowski, and Jörg Neugebauer, "A machine learning approach to model solute grain boundary segregation," npj Computational Materials 4 (1), 64 (2018).
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