Are the structures of twist grain boundaries in silicon ordered at 0 K?
Contrary to previous simulation results on the existence of amorphous intergranular films at high-angle twist grain boundaries (GBs) in elemental solids such as 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.
von Alfthan
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Laboratory of Computational Engineering, Helsinki University of Technology, P.O. Box 9203, FIN 02015 HUT, Finland.
Haynes
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Kaski
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Sutton
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