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

作者：Li RuSong^*; He Bin; Zhang QuanHu

来源：Science China Physics,Mechanics & Astronomy, 2011, 54(10): 1805-1810.

DOI：10.1007/s11433-011-4466-y

• ab initio
• modified embedded atom method
• molecular dynamics
• interstitial atom.

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.

• 出版日期2011-10