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Title: Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations

Over the past decade, numerous efforts have sought to understand the influence of twin boundaries on the behavior of polycrystalline materials. Early results suggested that twin boundaries within nanocrystalline face-centered cubic metals have a considerable effect on material behavior by altering the activated deformation mechanisms. In this work, we employ molecular dynamics simulations to elucidate the role of twin boundaries on the deformation of <100> columnar nanocrystalline copper at room temperature under uniaxial strain. We leverage non-local kinematic metrics, formulated from continuum mechanics theory, to compute atomically-resolved rotational and strain fields during plastic deformation. These results are then utilized to compute the distribution of various nanoscale mechanisms during straining, and quantitatively resolve their contribution to the total strain accommodation within the microstructure, highlighting the fundamental role of twin boundaries. Our results show that nanoscale twins influence nanocrystalline copper by altering the cooperation of fundamental deformation mechanisms and their contributed role in strain accommodation, and we present new methods for extracting useful information from atomistic simulations. The simulation results suggest a tension–compression asymmetry in the distribution of deformation mechanisms and strain accommodation by either dislocations or twin boundary mechanisms. In highly twinned microstructures, twin boundary migration can become a significant deformationmore » mode, in comparison to lattice dislocation plasticity in non-twinned columnar microstructures, especially during compression.« less
 [1] ;  [2]
  1. Drexel Univ., Philadelphia, PA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0749-6419; 533801
Grant/Contract Number:
Accepted Manuscript
Journal Name:
International Journal of Plasticity
Additional Journal Information:
Journal Volume: 65; Journal ID: ISSN 0749-6419
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
77 NANOSCIENCE AND NANOTECHNOLOGY; molecular dynamics; A.twinning; A.dislocations; A.grain boundaries; B.polycrystalline material
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1252306