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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