Transcript LINN SLIDES.pptx

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
Simulation 1: MCNP
Results:
•Average reaction, Ed = 404 keV of energy
(487 keV poublished by Stoller)
•Damage Rate: 2.28379E-01 DPA s^-1
MD: Fe Displacement Cascade
LAMMPS MODEL
~ 10keV collision PKA
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
Model
250000 atoms