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Improving atomic displacement and replacement calculations with physically realistic damage models.

Kai Nordlund1, Steven J Zinkle2,3, Andrea E Sand4

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New models improve radiation damage quantification in materials. The proposed athermal recombination corrected displacements per atom (arc-dpa) and replacements per atom (rpa) functions offer more realistic estimates than the standard NRT-dpa model.

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Area of Science:

  • Materials Science
  • Nuclear Engineering
  • Condensed Matter Physics

Background:

  • Atomic collision processes are crucial for advanced technologies like electron microscopy, semiconductor fabrication, and nuclear energy.
  • The Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model is the current standard for quantifying energetic particle damage.
  • The NRT-dpa model has known limitations, underestimating defect production and overestimating atomic mixing.

Purpose of the Study:

  • To address the limitations of the NRT-dpa model in accurately quantifying radiation damage.
  • To introduce new, more physically realistic estimators for primary defect creation and atomic mixing.
  • To propose complementary measures for enhanced radiation damage assessment in materials.

Main Methods:

  • Development of new displacement production estimators, specifically athermal recombination corrected displacements per atom (arc-dpa).
  • Formulation of new atomic mixing estimators, termed replacements per atom (rpa).
  • Comparison and extension of existing NRT-dpa model calculations.

Main Results:

  • The number of radiation defects produced in energetic cascades is approximately 1/3 of the NRT-dpa prediction.
  • The number of atoms involved in atomic mixing is about 30 times larger than predicted by the dpa value.
  • The proposed arc-dpa and rpa functions provide more accurate descriptions of primary defect creation and atomic mixing.

Conclusions:

  • The proposed arc-dpa and rpa functions offer more physically realistic descriptions of radiation damage compared to the NRT-dpa model.
  • These new estimators can serve as additional standard measures for quantifying radiation damage in materials.
  • Improved quantification of radiation damage is essential for advancing materials technologies in various fields.