Molecular dynamics simulations of point defects in plutonium grain boundaries

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

中国物理B ›› 2012, Vol. 21 ›› Issue (2): 26103-026103.doi: 10.1088/1674-1056/21/2/026103

敖冰云¹,夏吉星²,陈丕恒¹,胡望宇²,汪小琳¹

收稿日期:2011-05-17 修回日期:2011-08-21 出版日期:2012-01-30 发布日期:2012-01-30
通讯作者: 敖冰云,aobingyun24@yahoo.com.cn E-mail:aobingyun24@yahoo.com.cn

Molecular dynamics simulations of point defects in plutonium grain boundaries

Ao Bing-Yun(敖冰云)^a)†, Xia Ji-Xing(夏吉星)^b), Chen Pi-Heng(陈丕恒)^a), Hu Wang-Yu(胡望宇)^b), and Wang Xiao-Lin(汪小琳)^a)

a. National Key Laboratory for Surface Physics and Chemistry, P. O. Box 718-35, Mianyang 621907, China;
b. Department of Applied Physics, Hunan University, Changsha 410082, China

Received:2011-05-17 Revised:2011-08-21 Online:2012-01-30 Published:2012-01-30
Contact: Ao Bing-Yun,aobingyun24@yahoo.com.cn E-mail:aobingyun24@yahoo.com.cn
Supported by:
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).

摘要/Abstract

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.

Key words: plutonium, molecular dynamics, crystal defect, radiation damage

中图分类号: (Defects and impurities in crystals; microstructure)

61.72.-y

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)

敖冰云, 夏吉星, 陈丕恒, 胡望宇, 汪小琳. [J]. 中国物理B, 2012, 21(2): 26103-026103.

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[J]. Chin. Phys. B, 2012, 21(2): 26103-026103.

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Molecular dynamics simulations of point defects in plutonium grain boundaries

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