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Molecular Dynamics Study of Copper and Aluminum under Mechanical Strain

Published online by Cambridge University Press:  15 February 2011

P. Heino ,
H. Häkkinen ,
L. Perondi  and
K. Kaski
P. Heino
Affiliation:
Helsinki University of Technology, Laboratory of Computational Engineering, Miestentie 3, P.O.Box 9400, FIN-02015 Espoo, Finland
H. Häkkinen
Affiliation:
University of Jyväskylä, Department of Physics, P.O. Box 35, FIN-40351 Jyväskylä, Finland
L. Perondi
Affiliation:
Helsinki University of Technology, Laboratory of Computational Engineering, Miestentie 3, P.O.Box 9400, FIN-02015 Espoo, Finland
K. Kaski
Affiliation:
Helsinki University of Technology, Laboratory of Computational Engineering, Miestentie 3, P.O.Box 9400, FIN-02015 Espoo, Finland
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Abstract

Mechanical properties of copper and aluminum have been studied using finite temperature molecular dynamics simulations. Atomic interactions have been described by a many-atom effective medium potential, which takes into account interactions up to third neighbors. The computed elastic constants showed good agreement with experimental data. Encouraged by these results the model was applied to study fracture in copper. Systems with a grain boundary and an initial cut serving as a crack seed have been studied. In the first case, crack nucleation and propagation took place exclusively at the grain boundary. In the second case, dislocation propagation was observed in one of the <110> directions, with a speed of about 60% of the longitudinal speed of sound. For thin systems crack propagation occurred through micro-void coalescence with a speed of about 30% of the Rayleigh wave speed in copper.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 539: Symposium M – Fracture & Ductile vs. Brittle Behavior - Theory, Modelling… , 1998 , 245
Copyright
Copyright © Materials Research Society 1999

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