Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation
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<jats:title>ABSTRACT</jats:title><jats:p>We investigate mechanisms of stress corrosion cracking in Si using a hybrid quantum-mechanical/molecular-dynamics simulation code developed recently for parallel computers. We perform the simulation for a cracked Si-model under tension (mode-I opening) with three H<jats:sub>2</jats:sub>O molecules around the crack front to investigate possible effects of both saturation of dangling bonds of Si with hydrogen atoms and environment molecules on the fracture initiation. Our results demonstrate existence of a path for an H<jats:sub>2</jats:sub>O molecule to react with Si-Si bonds at the crack front in contrast to a previous theoretical study based on the molecular orbital theory [W. Wong-Ng et al., Comp. Mater. Sci. <jats:bold>6</jats:bold>, 63 (1996)].</jats:p>
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- MRS Proceedings
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MRS Proceedings 750 2002-01-01
Springer Science and Business Media LLC