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Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study

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A hybrid quantum-mechanical/molecular-dynamics simulation is performed for a cracked-Si model under tension with multiple H2O molecules around the crack-front, to investigate possible effects of the environmental molecules on fracture initiation in Si. Electronic structures near the crack-front are calculated quantum-mechanically on the basis of the density-functional theory. The quantum-mechanical atoms are embedded in a system of classical atoms. The hybrid simulation results show significant effects of stress intensity factor on the reaction processed of the H2O molecules at the crack front.

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Acknowledgments

This work was supported in part by ACT-JST. The work at the CCLMS is supported by AFOSR, ARL, DoD, DOE, NASA, NSF, and Louisiana LEQSF.

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Authors and Affiliations

  1. Department of Applied Sciences, Yamaguchi University, Ube, 755-8611, Japan

    Shuji Ogata & Rachid Belkada

  2. Japan Science and Technology Corporation, Kawaguchi, 332-0012, Japan

    Rachid Belkada

  3. Department of Physics, Kumamoto University, Kumamoto, 860-8555, Japan

    Fuyuki Shimojo

  4. CCLMS, Louisiana State University, Baton Rouge, LA, 70803-4001, USA

    Aiichiro Nakano

  5. Computer Science Department, University of Southern California, Los Angels, CA, 90089, USA

    Aiichiro Nakano

Authors
  1. Shuji Ogata
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  2. Rachid Belkada
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  3. Fuyuki Shimojo
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  4. Aiichiro Nakano
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Ogata, S., Belkada, R., Shimojo, F. et al. Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study. MRS Online Proceedings Library 737, 823 (2002). https://doi.org/10.1557/PROC-737-F8.23

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  • DOI: https://doi.org/10.1557/PROC-737-F8.23

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