Can Symmetric Tilt Grain Boundaries Represent Polycrystals?

Abstract

Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such simulations is to use compact, high-symmetry (coincident site lattice) boundaries as representatives of the much more complex polycrystalline grain boundaries. In this letter, we question this practice by quantitatively comparing the spectra of atomic sites and properties amongst grain boundaries. We show, using solute segregation as an example property, that highly symmetric tilt boundaries (with Σ values less than 10) will fail to capture polycrystalline grain boundary environments, and thus lead to incorrect quantitative and qualitative insights into their behavior.

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