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Analysis of a one-billion atom simulation of work-hardening in ductile materials

Published online by Cambridge University Press:  15 March 2011

Markus J. Buehler
Affiliation:
Max Planck Institute for Metals Research, 70569 Stuttgart, Germany
Alexander Hartmaier
Affiliation:
Max Planck Institute for Metals Research, 70569 Stuttgart, Germany
Mark Duchaineau
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550-9234, USA
Farid F. Abraham
Affiliation:
IBM Almaden Research Center, San Jose, CA 95120-6099, USA
Huajian Gao
Affiliation:
Max Planck Institute for Metals Research, 70569 Stuttgart, Germany
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Abstract

We analyze a large-scale molecular dynamics simulation of work hardening in a ductile model material comprising of 500 million atoms interacting with a Lennard-Jones pair potential within a classical molecular dynamics scheme. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening. These are (1) dislocation cutting processes, jog formation and generation of point defects; (2) activation of secondary slip systems by cross-slip; and (3) formation of sessile Lomer-Cottrell locks. The dislocations self-organize into a complex sessile defect topology. Our analysis illustrates mechanisms formerly only known from textbooks and observed indirectly in experiment. It is the first time that such a rich set of fundamental phenomena has been seen in a single computer simulation.

Type
Research Article
Copyright
Copyright © Materials Research Society 2004

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