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Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation

Published online by Cambridge University Press:  11 February 2011

Rachid Belkada ,
Shuji Ogata ,
Fuyuki Shimojo ,
Aiichiro Nakano ,
Priya Vashishta  and
Rajiv K. Kalia
Rachid Belkada
Affiliation:
Japan Science and Technology Corporation, Kawaguchi 332–0012, Japan Department of Applied Sciences, Yamaguchi University, Ube 755–8611, Japan
Shuji Ogata
Affiliation:
Department of Applied Sciences, Yamaguchi University, Ube 755–8611, Japan
Fuyuki Shimojo
Affiliation:
Departemnet of Physics, Kumamoto University, Kumamoto 860–8555, Japan
Aiichiro Nakano
Affiliation:
CCLMS, Louisiana State University, Baton Rouge, LA70803–4001, U.S.A Departement of Computer Science, University of Southern California, Los Angeles, CA90089–0242, U.S.A.
Priya Vashishta
Affiliation:
CCLMS, Louisiana State University, Baton Rouge, LA70803–4001, U.S.A Departement of Computer Science, University of Southern California, Los Angeles, CA90089–0242, U.S.A.
Rajiv K. Kalia
Affiliation:
CCLMS, Louisiana State University, Baton Rouge, LA70803–4001, U.S.A Departement of Computer Science, University of Southern California, Los Angeles, CA90089–0242, U.S.A.
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Abstract

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 H2O 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 H2O 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. 6, 63 (1996)].

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 750: Symposium Y – Surface Engineering 2002–Synthesis, Characterization and Applications , 2002 , Y8.40
Copyright
Copyright © Materials Research Society 2003

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References

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