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Structures and energies of Σ3 asymmetric tilt grain boundaries in silicon

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Abstract

We optimize 23 silicon Σ3 asymmetric tilt grain boundaries (ATGBs) using Stillinger Weber (SW), Tersoff and the optimized Modified Embedded Atom Method (MEAM) potentials. It is demonstrated that conventional GB optimization via rigid body translations in combination with atom deletions is totally incapable of driving an as-constructed flat Si grain boundary (GB) to its equilibrated state since it may inevitably cause lattice distortions in GB. But it can be easily achieved by initially introducing some pre-designed steps into as-constructed flat GB model. These steps are composed of coherent twin boundary (CTB) and symmetric incoherent twin boundary (SITB) facets. By doing so, energies of all 23 ATGBs are greatly reduced. Meanwhile, some ATGBs may have degenerate states with different structures but same energies. This work not only facilitates the structural characterization of Si Σ3 ATGBs, but may provide new insights into microstructure design in polycrystalline silicon.

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Acknowledgments

W.S.Y. acknowledges the support of NSFC (Grant Nos.: 11872049 and 11502191).

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Authors and Affiliations

  1. Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education & International Center for Dielectric Research, School of Electronic Science and Engineering, Faculty of Electronic and Information Engineering, Xi’an Jiaotong University, Xi’an, 710049, People’s Republic of China

    Mo Zhao & Li Jin

  2. State Key Laborary of Intense Pulsed Radiation Simulation Effect, Northwest Institute of Nuclear Technology, Xi’an, 710024, People’s Republic of China

    Mo Zhao

  3. State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Laboratory for Vibration Control of Aerospace Structures, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an, 710049, People’s Republic of China

    Ruoqi Dang & Wenshan Yu

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  1. Mo Zhao
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Correspondence to Wenshan Yu.

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43578_2021_240_MOESM1_ESM.docx

Supplementary file1 See supplementary material for (1) crystalline orientations all 23 ATGBs, (2) two stepwise GB model and (3) structures of 23 ATGBs optimized using stepwise GB model. (DOCX 12597 kb)

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Zhao, M., Dang, R., Jin, L. et al. Structures and energies of Σ3 asymmetric tilt grain boundaries in silicon. Journal of Materials Research 36, 2025–2036 (2021). https://doi.org/10.1557/s43578-021-00240-3

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