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Atomic theory of fracture of brittle materials: Application to covalent semiconductors

Published online by Cambridge University Press:  31 January 2011

K. Masuda-Jindo ,
V.K. Tewary  and
Robb Thomson
K. Masuda-Jindo
Affiliation:
Department of Materials Science and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 227, Japan
V.K. Tewary
Affiliation:
Materials Reliability Division, National Institute of Standards and Technology, Boulder, Colorado 80303
Robb Thomson
Affiliation:
Laboratory for Materials Science and Engineering, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
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Abstract

Using the lattice Green's function approach and LCAO (linear combination of atomic orbitals) electron theory, we investigate the atomistic configuration and lattice trapping of cracks in Si. The LCAO electron theory coupled to second order perturbation theory (SOP) has been used to derive explicit expressions for the bond breaking nonlinear forces between Si atoms. We calculate the cracked lattice Green's functions for a crack on the (111) plane and lying in the (110) direction. With the nonlinear forces acting in a cohesive region near the crack tips, the crack structure is then calculated. The calculated structure possesses a crack opening at the Griffith load which should allow penetration of typical external molecules to the crack tip at the Griffith loading. Other consequences for chemical reactions at the crack tip are discussed in the light of these results. The lattice trapping is low, only a few percent of the Griffith load.

Type
Articles
Information
Journal of Materials Research , Volume 6 , Issue 7 , July 1991 , pp. 1553 - 1566
Copyright
Copyright © Materials Research Society 1991

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