Molecular dynamics simulations of point defects in plutonium grain boundaries

doi:10.1088/1674-1056/21/2/026103

Abstract A modified analytic embedded atom method (MAEAM) potential is constructed for fcc updelta-Pu. Molecular dynamics (MD) simulations with the potential are performed to investigate the interactions between two symmetrical tilt grain boundaries (GBs) and point defects such as He atom, vacancy and self-interstitial atom (SIA) in Pu. The calculated results show that point defect formation energies are on average lower than those in the lattice but variations from site to site along the GBs are very remarkable. Both substitutional and interstitial He atoms are trapped at GBs. Interstitial He atom is more strongly bound at the GB core than the substitutional He atom. The binding energy of SIA at GB core is higher than those of He atom and vacancy. GB core can bind many He atoms and SIAs due mainly to the fact that it contains many vacancies. Compared with He atom and SIA, the vacancy far from GB core is difficult to diffuse into the core. The GBs can act as sinks and sources of He atoms and SIAs, which may be a reason for the swelling of Pu after a period of self-irradiation because of the higher concentration of vacancy in the bulk.

Keywords: plutonium molecular dynamics crystal defect radiation damage

Received: 17 May 2011
Revised: 21 August 2011
Accepted manuscript online:

PACS:	61.72.-y	(Defects and impurities in crystals; microstructure)
	61.72.Cc	(Kinetics of defect formation and annealing)
	61.72.Qq	(Microscopic defects (voids, inclusions, etc.))
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 20801007) and the Science and Technology Foundation of China Academy of Engineering Physics (Grant No. 2009A0301019).

Corresponding Authors: Ao Bing-Yun,aobingyun24@yahoo.com.cn
E-mail: aobingyun24@yahoo.com.cn

Cite this article:

Ao Bing-Yun(敖冰云), Xia Ji-Xing(夏吉星), Chen Pi-Heng(陈丕恒), Hu Wang-Yu(胡望宇), and Wang Xiao-Lin(汪小琳) Molecular dynamics simulations of point defects in plutonium grain boundaries 2012 Chin. Phys. B 21 026103

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Molecular dynamics simulations of point defects in plutonium grain boundaries

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