Towards a standardised methodology of radiation damage defect distributions for microstructure evolution models.

Area of Science:

• Materials Science
• Computational Physics
• Nuclear Engineering

Background:

• Accurate simulation of irradiation damage is crucial for predicting material behavior under extreme conditions.
• Existing models often struggle to cover the full spectrum of ion energies and material responses.
• Microstructure evolution models require reliable defect introduction data.

Purpose of the Study:

• To develop a standardized computational tool for reconstructing ion irradiation damage across all energies.
• To integrate molecular dynamics (MD) and binary collision approximation (BCA) methodologies.
• To provide defect data for microstructure evolution models like object kinetic Monte Carlo and cluster dynamics.

Main Methods:

• Combined SRIM (BCA code) for primary knock-on atom (PKA) data with CascadesDB (MD database) for cascade debris.
• Utilized the fer-arc-dpa model for energies below the MD database limit.
• Employed iterative SRIM runs for energies exceeding the database limit.
• Incorporated defect and cluster identification algorithms.

Main Results:

• Demonstrated the model's application for self-ion irradiation of Fe and W at 1 and 5 MeV.
• Compared reconstructed defect production with displacement per atom (dpa) models.
• Analyzed the distribution of defect clusters.

Conclusions:

• The developed model offers a comprehensive approach to simulating irradiation damage.
• The framework is adaptable for neutron irradiation and can be extended to other MD databases or BCA codes.
• Provides a standardized method for defect introduction in materials simulations.