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Reduced-order atomistic cascade method for simulating radiation damage in metals.

Elton Y Chen1,2, Chaitanya Deo1,3, Rémi Dingreville2,4

  • 1Nuclear & Radiological Engineering Program, George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, United States of America.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|October 8, 2019
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This study introduces a reduced-order model for simulating radiation damage in metals, significantly reducing computational cost. The new method accurately predicts displacement cascades and atomic mixing, enabling large-scale simulations.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Nuclear Engineering

Background:

  • Atomistic modeling of radiation damage via displacement cascades is computationally intensive.
  • Simulating individual primary knock-on atom (PKA) cascades limits scalability for length and dose.
  • Accurate prediction of radiation effects is crucial for material design and performance.

Purpose of the Study:

  • To develop a computationally efficient reduced-order model for atomistic cascade simulations.
  • To accurately predict radiation-induced defect production and atomic mixing in metals.
  • To enable upscaling of simulations for larger length and dose scales.

Main Methods:

  • Developed a core-shell atomic structure model with two damage estimators: athermal recombination corrected displacements per atom (arc-dpa) and replacements per atom (rpa).
  • Calibrated estimators using explicit PKA simulations and a standard displacement damage model.
  • Validated the model against full PKA simulations for copper and niobium.

Main Results:

  • The reduced-order model accurately predicts defect production, cascade evolution, and structure compared to full simulations.
  • Demonstrated applicability for simulating high-energy cascade fragmentation and large-dose ion bombardment.
  • Achieved significant computational savings for modeling radiation damage.

Conclusions:

  • The proposed reduced-order model offers a computationally efficient and accurate approach for atomistic simulation of radiation damage in metals.
  • This methodology facilitates the study of radiation effects at larger scales, crucial for materials development.
  • Further research is needed to address challenges like subcascade formation and dose effects.