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Atomistic Modeling of Grain Boundary Fracture in Diamond

Published online by Cambridge University Press:  15 February 2011

O.A. Shenderova ,
D.W. Brenner ,
A. Omeltchenko ,
X. Su  and
L. Yang
O.A. Shenderova
Affiliation:
North Carolina State University, Raleigh, NC 27695, USA
D.W. Brenner
Affiliation:
North Carolina State University, Raleigh, NC 27695, USA
A. Omeltchenko
Affiliation:
Louisiana State University, Baton Rouge, LA 70803, USA
X. Su
Affiliation:
Louisiana State University, Baton Rouge, LA 70803, USA
L. Yang
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA, 94551
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Abstract

Molecular dynamics simulations using a bond-order potential were carried out to investigate the behavior under load of several <001> and <011> symmetrical tilt grain boundaries in diamond. Cohesive energies, work for fracture, maximum stresses and strains as functions of the type of grain boundary were evaluated. It was found that special short-periodic GBs possess higher strength and resistance to a crack propagation than GBs in the nearby misorientation range. Crack behavior in polycrystalline diamond samples under an applied load was also simulated, and found to be predominantly transgranular.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 539: Symposium M – Fracture & Ductile vs. Brittle Behavior - Theory, Modelling… , 1998 , 319
Copyright
Copyright © Materials Research Society 1999

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