Exploring grain boundary energy landscapes with the activation- relaxation technique

KC Alexander and CA Schuh, SCRIPTA MATERIALIA, 68, 937-940 (2013).

DOI: 10.1016/j.scriptamat.2013.02.038

To develop a structure-kinetic property mapping for grain boundaries requires an understanding of their energy landscapes, i.e. the energy basins and nearby saddle points separating adjacent structures. We implement the activation-relaxation technique to obtain a first view of grain boundary energy landscapes for the Sigma 5 (130), Sigma 5 (210) and Sigma 3 (111) grain boundaries in copper. The energy landscapes of these boundaries are very different, which supports a focus on energy landscapes, rather than absolute boundary energy, to understand boundary properties. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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