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

Abstract

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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Correspondence to Shuji Ogata.

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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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