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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,
Rachid Belkada,
Fuyuki Shimojo and
Aiichiro Nakano
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, JapanJapan 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, USAComputer 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.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 737 , 2002, F8.23
Copyright
Copyright © Materials Research Society 2003

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