Developing a Realistic Grain Boundary Model to Study Solute Segregation from First Principles

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Abstract: First principles calculations have been employed (by Olson, Freeman, Yamaguchi, Raabe, Wu, and coworkers, for example) to determine solute segregation energies and their effects on properties of metallic systems [1-12]. However, most of these models involve applying these principles to special coincident site lattice boundaries. Generalization of these predictions necessitates that models have to be applicable to general boundaries as well. In this effort, we aim to create experimentally informed models of metal alloys (in terms of misorientations, structures at the atomic level, and chemistry of segregation) to understand the influence of the local environment on segregation behavior. Once this is established, the model can be extended to predict the behavior of different solutes to establish electronic structure-property relationships.

Authors: Malavikha Rajivmoorthy, Amy Clarke, and Mark Eberhart

Keywords: solute segregation, computational metallurgy, quantum theory of atoms in molecules

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8 pages

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