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Coupled atomistic and discrete dislocation plasticity.

L E Shilkrot1, R E Miller, W A Curtin

  • 1Division of Engineering, Brown University, Providence, Rhode Island 02912, USA.

Physical Review Letters
|July 5, 2002
PubMed
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A new computational method models plasticity by treating dislocations as atomistic or continuum entities. This multiscale approach enables larger simulations while retaining crucial atomistic details, validated in 2D nanoindentation.

Area of Science:

  • Computational Materials Science
  • Solid Mechanics
  • Nanotechnology

Background:

  • Multiscale modeling is crucial for simulating material behavior at different length scales.
  • Fully atomistic simulations are computationally expensive for large-scale problems.
  • Bridging atomistic and continuum descriptions of material deformation remains a challenge.

Purpose of the Study:

  • To present a novel computational framework for multiscale modeling of plasticity.
  • To enable simulations of larger systems than possible with purely atomistic methods.
  • To accurately capture atomistic details where they are most critical.

Main Methods:

  • Developed a computational method treating dislocations as atomistic or continuum entities within a unified framework.

Related Experiment Videos

  • Divided space into atomistic and continuum regions with a communicating boundary.
  • Implemented seamless conversion of dislocation descriptions across the boundary.
  • Validated the method using 2D nanoindentation against full atomistic simulations.

    • Main Results:

    • The multiscale method successfully models plasticity by integrating atomistic and continuum descriptions.
    • Dislocations were accurately detected and converted between descriptions at the boundary.
    • The 2D implementation demonstrated feasibility for problems too large for full atomistic simulation.
    • Validation showed good agreement with full atomistic simulations for nanoindentation.

    Conclusions:

    • The presented computational method offers a viable approach for multiscale plasticity modeling.
    • This technique allows for efficient simulation of large-scale problems with necessary atomistic resolution.
    • Further development towards 3D implementation is warranted to expand its applicability.