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Evolution of amorphous structure under irradiation: zircon case study.

A Diver1, O Dicks1, A M Elena2

  • 1School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, E1 4NS, United Kingdom.

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|June 25, 2020
PubMed
Summary

Radiation damage significantly alters amorphous structures, impacting nuclear waste storage. Local analysis reveals density changes missed by averaged methods, suggesting future research into the new amorphous state.

Keywords:
amorphouscollision cascademolecular dynamicsradiation damagewaste formzircon

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Area of Science:

  • Materials Science
  • Nuclear Engineering
  • Computational Physics

Background:

  • Understanding the microscopic nature of amorphous materials is challenging.
  • Radiation damage to amorphous structures has critical implications for nuclear waste encapsulation.

Purpose of the Study:

  • To develop methods for quantifying radiation damage in amorphous structures.
  • To investigate high-energy collision cascades in a model zircon system using molecular dynamics simulations.

Main Methods:

  • Developed novel methods to identify and quantify radiation damage in amorphous materials.
  • Performed large-scale molecular dynamics simulations of high-energy collision cascades.
  • Utilized local coordination analysis and enthalpy correlation.

Main Results:

  • Averaged order probes (e.g., pair distribution function) did not reveal structural changes.
  • Local coordination analysis demonstrated substantial evolution of the amorphous structure due to radiation damage.
  • Significant local density inhomogeneities were detected, correlating with enthalpy changes.

Conclusions:

  • Radiation damage causes significant, localized structural evolution in amorphous materials.
  • Findings have direct implications for the long-term safety and efficacy of nuclear waste storage.
  • Further experimental and modeling work is needed to understand the converged amorphous state.