研究目的
To investigate the energetics and equilibrated structures of silicon ?110? symmetric tilt grain boundaries using three different potentials and define a novel structural unit classification based on dislocation core analysis.
研究成果
The study concludes that GB structures with misorientation angles 13.44° to 70.53° are solely composed of Lomer dislocations, and GB 'steps' are crucial for achieving lowest energies. For higher angles, structures are more complex with multiple dislocation types. Different potentials predict the same structures but different energies for lower-angle GBs, while both structures and energies differ for higher-angle GBs, highlighting the need for careful potential selection in simulations.
研究不足
The study is limited to symmetric tilt grain boundaries in silicon; asymmetric GBs and other materials are not considered. The potentials used may have intrinsic differences affecting GB properties, and the method may not fully capture all possible GB configurations or defects.
1：Experimental Design and Method Selection:
Atomistic simulations were performed using Stillinger Weber, Tersoff, and optimized Modified Embedded Atom Method potentials. A bicrystal model with periodic boundary conditions was constructed, and rigid body translations, atom removal, and statics minimization were used to attain equilibrated GB structures.
2：Sample Selection and Data Sources:
Eighteen STGBs with misorientation angles from
3：44° to 41° were investigated, with reciprocal coincidence site density R varying from R3 to RList of Experimental Equipment and Materials:
Computational models were used with no physical equipment specified; simulations were performed using LAMMPS software and visualized with Ovito.
4：Experimental Procedures and Operational Workflow:
For each GB, hundreds of configurations were generated by varying translations and atomic distance criteria, relaxed using conjugate gradient method, and GB energies were computed. Dislocation core structures were analyzed by introducing Volterra dislocation displacement fields and drawing Burgers circuits.
5：Data Analysis Methods:
GB energy was calculated as the total excess potential energy divided by GB area; structural analysis involved defining structural units based on dislocation cores and comparing with previous work.
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