Are the structures of twist grain boundaries in silicon ordered at 0 K?

¹Helsinki University of Technology, Laboratory of Computational Engineering, PO Box 9203, FIN 02015 HUT, Finland
²TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Ave, Cambridge CB3 0HE, UK
³Imperial College London, Department of Physics, Exhibition Road, London SW17 2AZ, UK

Contrary to previous simulation results on the existence of amorphous intergranular films at high-angle twist grain boundaries (GBs) in elemental solids like silicon, recent experimental results imply structural order in some high-angle boundaries. With a novel protocol for simulating twist GBs, which allows the number of atoms at the boundary to vary, we have found new low-energy ordered structures. We give a detailed exposition of the results for the simplest boundary. The validity of our results is confirmed by first principles calculations.

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