Kinetic Monte Carlo Annealing Simulation of Cascade Damage in a-Fe

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Progress in Nuclear Science and Technology

DOI:https://doi.org/10.15669/pnst.2.56· OSTI ID:1033550

Suzudo, Tomoaki ^[1]; Golubov, Stanislav I ^[2]; Stoller, Roger E ^[2]; Yamaguchi, Masatake ^[1]; Tsuru, Tomohito ^[1]; Kaburaki, Hideo ^[1]

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1. Japan Atomic Energy Agency (JAEA)
2. ORNL

Molecular dynamics is a useful tool for simulating cascade damage in metals and alloys, but the time scale accessible to molecular dynamics is only about 10-10s. Kinetic Monte Carlo can be used to simulate annealing of cascade damage to permit analysis of the longer time evolution of cascade damage. We conducted a series of such annealing simulations in -Fe. The number of surviving displacements before annealing is ~0.3 of the Norgett-Robinson-Torrens (NRT) value in the case of primary knock-on atoms with energy more than ~10 keV, and it decreased by ~30% during the annealing at 300 K because of recombination of vacancies and self-interstitial atoms. The recombination ratio increased as the annealing temperature increased. These results can be meaningfully applied in models such as mean field reaction rate theory used to simulate long-term radiation damage accumulation. We also demonstrated that 1D motion of small SIA clusters can substantially influence the long-term accumulation of cascade damage.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1033550
• Journal Information: Progress in Nuclear Science and Technology, Journal Name: Progress in Nuclear Science and Technology Vol. 2
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
ANNEALING
ATOMS
COMPUTERIZED SIMULATION
DAMAGE
DEFECTS
EFFICIENCY
IRON
KNOCK-ON
MOLECULAR DYNAMICS METHOD
MONTE CARLO METHOD
RADIATION EFFECTS
REACTION KINETICS
RECOMBINATION
VACANCIES
annealing
displacement cascade
object kinetic Monte Carlo