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A molecular dynamics simulation study on the deformation behavior for nanotwinned polycrystalline copper Open Access


Other title
Grain and twin boundaries
plastic deformation of nanocrystalline copper
strength and toughness
Type of item
Degree grantor
University of Alberta
Author or creator
Marchenko, Arina
Supervisor and department
Zhang, Hao (Chemical and Materials Engineering)
Examining committee member and department
Zeng, Hongbo (Chemical and Materials Engineering)
Zhang, Hao (Chemical and Materials Engineering)
De Klerk, Arno (Chemical and Materials Engineering)
Liu, Yang (Civil and Environmental Engineering)
Department of Chemical and Materials Engineering

Date accepted
Graduation date
Master of Science
Degree level
Present research is focused on the mechanical behavior of nanoscale copper with growth twins. Atomistic calculation (Molecular Dynamics simulation) with embedded-atom method potential was used to study the fundamental deformation processes that occur in columnar nanocrystalline copper. The research also investigates the influences of twin spacing and grain size on the deformation characteristics and properties of materials. Simulation results have shown that a material’s strength and toughness can be enhanced by introducing twin boundaries within nanocrystalline grains. Nanotwins act as obstacles to dislocation motion that leads to the strengthening of nanotwinned structures, as well as sources of dislocation nucleation contributing to the toughness of the materials. The enhancement of the properties is more pronounced when the twin boundaries are close enough to the grain boundaries. At extremely small distance, the strength of the nanotwinned models is found to exhibit an inverse relationship. The deformation behavior in different grains depends upon their orientation with respect to the loading direction. The study has also revealed that grain-size refinement in nanotwinned models may deteriorate materials properties.
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