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Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study
Published online by Cambridge University Press: 11 February 2011
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.
- Research Article
- Copyright © Materials Research Society 2003