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In magnesium alloys with multiple substitutional elements, solute segregationat grain boundaries (GBs) has a strong impact on many important materialcharacteristics, such as GB energy and mobility, and therefore, texture.Although it is well established that GB segregation is inhomogeneous, thevariation of GB solute composition for random boundaries is still notunderstood. In the current study, atomic-scale experimental and simulationtechniques were used to investigate the compositional inhomogeneity of sixdifferent GBs. Three-dimensional atom probe tomography results revealed that GBsolute concentration of Nd in Mg varies between 2 to 5 at.%. This variation wasnot only seen for different GB orientations but also within the GB plane.Correlated atomistic simulations suggest that the inhomogeneous segregationbehavior observed experimentally stems from local atomic rearrangements withinthe GBs and introduce the notion of potential excess free volume in the contextof improving the prediction of per-site segregation energies.

Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium