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Title: Atomistic simulations of dislocation pileup: Grain boundaries interaction

Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation of these kinetic processes with the available slip systems across the GB and atomic structures of the GB.
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1047-4838; PII: 1454
Grant/Contract Number:
LANLE8C4; ER20140450; AC52-06NA25396
Accepted Manuscript
Journal Name:
Journal of The Minerals, Metals & Materials Society
Additional Journal Information:
Journal Volume: 67; Journal Issue: 7; Journal ID: ISSN 1047-4838
Research Org:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE dislocation pileup; grain boundary; molecular dynamics