The Energetics of Disconnections in Grain Boundaries
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A statistical mechanics model for grain boundaries (GBs) helps connect the discrete structure of a GB to its continuum properties, such as GB phases, and the corresponding energies and mobilities. Disconnections as primary carriers of GB plasticity offer a powerful framework to build such a statistical model. In this talk, we will present our recent study on the enumeration and energetics of disconnections. Enumerating disconnections in arbitrary GBs is the first step towards building a statistical model. We demonstrate the use of Smith normal form bicrystallography as a powerful framework to enumerate disconnections in crystallographic interfaces. Viewing a statistical property of a GB as an ensemble average of properties of its disconnections, we next focus our attention on computing the energetics and nucleation barriers of individual disconnections. The nudged elastic band (NEB) method is a workhorse for this task. The resulting statistical model will be validated by comparing its prediction of the shear coupling of GBs to those observed in molecular dynamics simulations.
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