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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

Shuji Ogata
Affiliation:
Department of Applied Sciences, Yamaguchi University, Ube 755–8611, Japan
Rachid Belkada
Affiliation:
Department of Applied Sciences, Yamaguchi University, Ube 755–8611, Japan Japan Science and Technology Corporation, Kawaguchi 332–0012, Japan
Fuyuki Shimojo
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860–8555, Japan
Aiichiro Nakano
Affiliation:
CCLMS, Louisiana State University, Baton Rouge, LA70803–4001, USA Computer Science Department, University of Southern California, Los Angels, CA90089, USA
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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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2003

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