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Multi-Scale Modeling of Radiation Damage in Materials: Insights and Simulations

This study explores the impacts of irradiation with energetic particles on material properties, focusing on atomic displacements and defects. Using multi-scale modeling, we examine how these defects influence material strength, ductility, toughness, and dimensional stability. Simulation results, including MCNP and LAMMPS models, reveal an average reaction energy of 404 keV and a damage rate of 0.228379 DPA/s. Our approach allows for the tracking of defect evolution from nanometers to micrometers over timeframes from femtoseconds to years, providing valuable insights for materials science.

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Multi-Scale Modeling of Radiation Damage in Materials: Insights and Simulations

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  1. Why Model Radiation Damage? • Irradiation with energetic particles leads to atomic displacements, Defects • Material properties largely determined by defect structure • Strength • Ductility • Toughness, • Dimensional Stability Multi-Scale Modeling: Track Evolution from nm to m, fs to yr

  2. Simulation 1: MCNP • Results: • Average reaction, Ed = 404 keV of energy (487 keVpoublished by Stoller) • Damage Rate: 2.28379E-01 DPA s^-1

  3. MD: Fe Displacement Cascade ~ 10keV collision PKA LAMMPS MODEL Model250000 atoms 1. Thermal equilibrium: for 1000 1fs steps . ~14 hours! 2. Internal temperature fixed BC temperature, 1000 1fs steps. 3. Initiate velocity of PKA atom. 4. Equilibrate for 10 ps, ensuring Remaining Defects: Track with multi-scale approach

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