Ponente
Descripción
In the context of material irradiation simulations, we have developed a model that combines the results from Molecular Dynamics (MD) and the Binary Collision Approximation (BCA) to reconstruct the damage produced by an irradiated ion of any energy of interest. Our tool, which will be available for the community, is aimed to provide a standardised way of introducing defects in larger scale models. Our code takes the energy and position of the primary knock-on atoms (PKAs) along the ion track from SRIM [1] and combines it with a database of MD cascade debris (CascadesDB [2]) of single PKA calculations to obtain the total damage produced. For the lowest energies, the full energy range arc-dpa model [3] is used to compute the number of Frenkel pairs generated. We also implemented two methods, for defect and cluster identification, respectively. The former is required to extract the cascade debris from the full simulation box given in the database used, while the latter can be used either to analyse the database or to find the cluster distribution produced by an ion. In addition, the output given by our program can be used as an input for larger scale models, like Object Kinetic Monte Carlo or Cluster Dynamics. Although we have focused our developments on ion irradiation, our code could be extended to simulate neutron or any other particle irradiation, as long as the energies and positions of the PKAs are given.
[1] http://srim.org/
[2] https://cascadesdb.iaea.org/
[3] Qigui Yang and Pär Olsson, Phys. Rev. Materials 5, 073602 (2021)
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