Revisiting the structures and energies of silicon < 110 & rang; symmetric tilt grain boundaries

L Wang and WS Yu and SP Shen, JOURNAL OF MATERIALS RESEARCH, 34, 1021-1033 (2019).

DOI: 10.1557/jmr.2018.437

Atomistic simulations of 18 silicon < 110> symmetric tilt grain boundaries are performed using Stillinger Weber, Tersoff, and the optimized Modified Embedded Atom Method potentials. We define a novel structural unit classification through dislocation core analysis to characterize the relaxed GB structures. GBs with the misorientation angle h ranging from 13.44 degrees to 70.53 degrees are solely composed of Lomer dislocation cores. For GBs with h less than but close to 70.53 degrees, GB ` step' appears and the equilibrated states with lowest GB energies can be attained only when such GB ` step' is located in the middle of each single periodic GB structure. For the misorientation angles in the range of 93.37 degrees <= h <= 148.41 degrees, GB structures become complicated since they contain multiple types of dislocation cores. This work not only facilitates the structural characterization of silicon < 110> STGBs, but also may provide new insights into mirco-structure design in multicrystalline silicon.

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