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Updated: Aug 11, 2026

Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
Published on: July 17, 2020
Are the structures of twist grain boundaries in silicon ordered at 0 K?
S von Alfthan1, P D Haynes, K Kaski
1Laboratory of Computational Engineering, Helsinki University of Technology, P.O. Box 9203, FIN 02015 HUT, Finland.
Abstract:
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.
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