The objective of this review article is to provide a concise discussion of atomistic modeling efforts aimed at understanding the nanoscale behavior and the role of grain boundaries in plasticity of metallic polycrystalline materials. Atomistic simulations of grain boundary behavior during plastic deformation have focused mainly on three distinct configurations: (i) bicrystal models, (ii) columnar nanocrystalline models, and (iii) 3D nanocrystalline models. Bicrystal models facilitate the isolation of specific mechanisms that occur at the grain boundary during plastic deformation, whereas columnar and 3D nanocrystalline models allow for an evaluation of triple junctions and complex stress states characteristic of polycrystalline microstructures. Ultimately, both sets of calculations have merits and are necessary to determine the role of grain boundary structure on material properties. Future directions in grain boundary modeling are discussed, including studies focused on the role of grain boundary impurities and issues related to linking grain boundary mechanisms observed via atomistic simulation with continuum models of grain boundary plasticity.
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October 2009
Predictive Science And Technology In Mechanics And Materials
Atomistic Modeling of Grain Boundaries and Dislocation Processes in Metallic Polycrystalline Materials
Douglas E. Spearot,
Douglas E. Spearot
Department of Mechanical Engineering,
e-mail: dspearot@uark.edu
University of Arkansas
, Fayetteville, AR 72701
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David L. McDowell
David L. McDowell
G. W. Woodruff School of Mechanical Engineering,
Georgia Institute of Technology
, Atlanta, GA 30332-0405; School of Materials Science and Engineering, Georgia Institute of Technology
, Atlanta, GA 30332-0405
Search for other works by this author on:
Douglas E. Spearot
Department of Mechanical Engineering,
University of Arkansas
, Fayetteville, AR 72701e-mail: dspearot@uark.edu
David L. McDowell
G. W. Woodruff School of Mechanical Engineering,
Georgia Institute of Technology
, Atlanta, GA 30332-0405; School of Materials Science and Engineering, Georgia Institute of Technology
, Atlanta, GA 30332-0405J. Eng. Mater. Technol. Oct 2009, 131(4): 041204 (9 pages)
Published Online: August 27, 2009
Article history
Received:
February 2, 2009
Revised:
April 3, 2009
Published:
August 27, 2009
Citation
Spearot, D. E., and McDowell, D. L. (August 27, 2009). "Atomistic Modeling of Grain Boundaries and Dislocation Processes in Metallic Polycrystalline Materials." ASME. J. Eng. Mater. Technol. October 2009; 131(4): 041204. https://doi.org/10.1115/1.3183776
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