Simulation of radiation damages in molybdenum by combining molecular dynamics and OKMC

In this paper, radiation defects in bcc molybdenumwith the primary knock-on atom (PKA) energies of2-40 keV are simulated by the molecular dynamics. Thebinding energy of single point defect-to-defect clustersincreases with the cluster size. The stability and mobility ofpoint defects and defect cluste...

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Bibliographic Details
Published in:Nuclear science and techniques 2017, Vol.28 (1), p.12-19, Article 3
Main Authors: Wu, Gui-Yan, Hu, Neng-Wen, Deng, Hui-Qiu, Xiao, Shi-Fang, Hu, Wang-Yu
Format: Article
Language:English
Subjects:
cascades
Displacement
Energy
Hadrons
Heavy Ions
Molybdenum
Defects
Computer
Nuclear Energy
Nuclear Physics
simulation
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Summary:In this paper, radiation defects in bcc molybdenumwith the primary knock-on atom (PKA) energies of2-40 keV are simulated by the molecular dynamics. Thebinding energy of single point defect-to-defect clustersincreases with the cluster size. The stability and mobility ofpoint defects and defect clusters are analyzed. The interstitial-type clusters are found to be easily migrating alongthe \111[ direction with low barriers (0.01-0.10 eV).Then, the object kinetic Monte Carlo is used to gain insightinto the long-term defect evolution in the cascade. Thesimulation results indicate that Stage I almost occurs atannealing temperature of 100 K, which corresponds to thecorrelated recombination resulting from the motion ofsmall interstitial clusters (n B 2). The formation of substagepartly as result of the small vacancy clusters motion.At about 460 K, the Stage II starts because of uncorrelatedrecombination due to an emitting mechanism of largerclusters. Size distribution of the clusters at the cascadequenching stage is positively correlated with the PKAenergies, affecting notably the subsequent annealingprocess.
ISSN:1001-8042
2210-3147
DOI:10.1007/s41365-016-0164-9