Intergranular Total Energy Maps and the Structure of a Grain Boundary
An ab initio theoretical investigation of the structure of a twist grain boundary in Ge is performed whereby the intergranular total energy is mapped out over the entire range of possible relative in-plane translation states. The analysis leads to a prediction of the equilibrium translation state, structure, formation energy, and effective volume associated with this internal interface.
KeywordsTwist Boundary Internal Interface Core Boundary Translation State Boundary Atom
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