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Atomistic simulation of interactions of fracture with defect clusters in delta-Pu

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Abstract

The Pu-He pair potential fitted by ab initio data, and the Pu-Pu and He-He modified embedded atom method (MEAM) potentials have been implemented to perform multi-scale simulations for the interactions of fracture with the self-interstitial atom (SIA), He interstitial atom and He-vacancy clusters. The simulation results indicate that Pu atoms around the fracture agglomerate into an elliptic self-interstitial loop. Interstitial He atoms evolve into separate interstitial atoms, small He atom clusters and some substitutional He atoms. The He-vacancy cluster forms a spheric structure with a 1:1 He-to-vacancy ratio. Finally, the existence of self-interstitial atoms will lead to the local change of Pu lattice and an increasing disorder, and the whole simulation cell shows a melting state at about 10.0 ps.

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Authors and Affiliations

  1. Xi’an Research Institute of High Technology, Xi’an, 710025, China

    RuSong Li, Bin He & QuanHu Zhang

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  1. RuSong Li
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  2. Bin He
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Correspondence to RuSong Li.

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Li, R., He, B. & Zhang, Q. Atomistic simulation of interactions of fracture with defect clusters in delta-Pu. Sci. China Phys. Mech. Astron. 54, 1805 (2011). https://doi.org/10.1007/s11433-011-4466-y

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  • DOI: https://doi.org/10.1007/s11433-011-4466-y

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