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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IEEE, Microelectromechanical Systems (MEMS), 1999 IEEE 12th International (IEEE, New York, 1999).
Nanotechnology Research Directions, IWGN Workshop Report, edited by M.C. Roco, S. Williams, and P. Alvisatos (Int'l Technology Research Inst., Loyola College, Baltimore, 1999), http://itri.loyola.edu/nano/IWGN.Research.Directions/.
B. Lawn, Fracture of Brittle Solids, 2nd Ed. (Cambridge, New York, 1995).
C. Muhlstein, S. Brown and R.O. Ritchie, Sensors and Actuators A94, 177 (2001).
W. Wong-Ng, G.S. White, S.W. Freiman, and C.G. Lindsay, Comp. Mater. Sci. 6, 63 (1996).
S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia, Comp. Phys. Comm. 149, 30 (2002).
S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia, Comp. Phys. Comm. 138, 143 (2001).
R. Pérez and P. Gumbsch, Acta. Mater. 48, 4517 (2000).
F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985).
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
See, e.g., M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
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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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