Molecular dynamics simulation of collective behaviour of Xe in UO2

doi:10.1088/1674-1056/19/5/057102

中国物理B ›› 2010, Vol. 19 ›› Issue (5): 57102-057102.doi: 10.1088/1674-1056/19/5/057102

Molecular dynamics simulation of collective behaviour of Xe in UO₂

田晓峰¹, 朱正和¹, 高涛¹, 龙冲生²

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)The National Key Laboratory of Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu 610041, China

收稿日期:2009-06-10 修回日期:2009-07-30 出版日期:2010-05-15 发布日期:2010-05-15

Molecular dynamics simulation of collective behaviour of Xe in UO₂

Tian Xiao-Feng(田晓峰)^a), Long Chong-Sheng(龙冲生)^b), Zhu Zheng-He(朱正和)^a), and Gao Tao(高涛)^a)†

^a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; ^b The National Key Laboratory of Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu 610041, China

Received:2009-06-10 Revised:2009-07-30 Online:2010-05-15 Published:2010-05-15

摘要/Abstract

摘要： This paper performs atomic simulations of the nucleation and growth of Xe bubble in UO$_{2}$ at 1600~K. The bubble growth was simulated up to the bubble containing 50 Xe atoms. The Xe atoms were added directly to the bubble one by one, followed by a relaxation of the system for several picoseconds. The simulations estimated the bubble pressure and radius at different Xe concentrations. The results indicate that the bubble pressure drops with the increasing Xe/U and bubble size at low Xe concentration, while the pressure will increase with the Xe/U ratio at high Xe concentration. The swelling of the system associated with the bubble growth was also obtained. Finally, the recovery of the damaged structure was investigated.

Abstract: This paper performs atomic simulations of the nucleation and growth of Xe bubble in UO$_{2}$ at 1600 K. The bubble growth was simulated up to the bubble containing 50 Xe atoms. The Xe atoms were added directly to the bubble one by one, followed by a relaxation of the system for several picoseconds. The simulations estimated the bubble pressure and radius at different Xe concentrations. The results indicate that the bubble pressure drops with the increasing Xe/U and bubble size at low Xe concentration, while the pressure will increase with the Xe/U ratio at high Xe concentration. The swelling of the system associated with the bubble growth was also obtained. Finally, the recovery of the damaged structure was investigated.

Key words: uranium dioxide, molecular dynamics, bubble growth, swelling

中图分类号: (Nucleation)

64.60.Q-

61.72.Qq (Microscopic defects (voids, inclusions, etc.)) 61.72.J- (Point defects and defect clusters) 28.41.Ak (Theory, design, and computerized simulation) 61.66.Fn (Inorganic compounds)

田晓峰, 龙冲生, 朱正和, 高涛. Molecular dynamics simulation of collective behaviour of Xe in UO₂[J]. 中国物理B, 2010, 19(5): 57102-057102.

Tian Xiao-Feng(田晓峰), Long Chong-Sheng(龙冲生), Zhu Zheng-He(朱正和), and Gao Tao(高涛). Molecular dynamics simulation of collective behaviour of Xe in UO₂[J]. Chin. Phys. B, 2010, 19(5): 57102-057102.

参考文献 27

[1]	Abramowski M, Grimes R W and Owens S 1999 J. Nucl. Mater. 275 12
[2]	Nicoll S, Matzke H and Catlow C R A 1995 J. Nucl. Mater. 226 51
[3]	Kashibe S and Une K 1997 J. Nucl. Mater. 247 138
[4]	Xue J M and Imanishi N 2002 Chin. Phys. 11 245
[5]	Li X, Hu Y Z, Wang H and Yang D 2006 Chin. Phys. 15 818
[6]	Morelon N D, Ghaleb D, Delaye J M and Brutzel L V 2003 Phil. Mag. 83 1533
[7]	Sindzingre P and Gillan J M 1988 J. Phys. C: Solid State Phys. 21 4017
[8]	Karakaidis T and Lindan P J D 1994 J. Phys.: Condens. Matter 6 2965
[9]	Ewald P P 1921 Ann. Phys. 64 253
[10]	Jackson R A, Murray A D, Harding J H and Catlow C R 1986 Phil. Mag. A 53 27
[11]	Schwen D, Huang M, Bellon P and Averback R S 2009 J. Nucl. Mater. 392 35
[12]	Geng H Y, Chen Y, Kaneta Y and Kinoshita M 2008 J. Alloys Compd. 457 465
[13]	Jackson R A and Catlow C R A 1985 J. Nucl. Mater. 127 161
[14]	Ross M and Mcmahan A K 1980 Phys. Rev. B 21 1658
[15]	Oh J Y, Koo Y H, Cheon J S, Lee B H and Sohn D S 2008 J. Nucl. Mater. 372 89
[16]	Plimpton S J 1995 J. Comp. Phys. 117 1
[17]	Hoover 1985 Phys. Rev. A 31 1695
[18]	Hoover 1985 Phys. Rev. A 34 2499
[19]	Melchionna, Ciccotti and Holian 1993 Molecular Physics 78 533
[20]	Yun Y, Kim H, Kim H and Park K 2008 J. Nucl. Mater. 378 40
[21]	Parfitt D C and Grimes R W 2009 J. Nucl. Mater. 392 28
[22]	Sun T, Long X, Wang J and Hou Q 2008 Chin. Phys. Lett. 25 1784
[23]	Parfitt D C and Grimes R W 2008 J. Nucl. Mater. 381 216
[24]	Wolfer W G 1989 Phil. Mag. A 59 87
[25]	Nogita N and Une K 1998 Nucl. Instrum. and Meth. B 141 481
[26]	Kaplun A B and Meshalkin A B 2003 Thermophys. Prop. Mater. 41 373
[27]	Ronchi C 1981 J. Nucl. Mater. 96 314

Molecular dynamics simulation of collective behaviour of Xe in UO₂

Molecular dynamics simulation of collective behaviour of Xe in UO₂

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 27

相关文章 3

Metrics

本文评价

推荐阅读 0

[1]	. [J]. 中国物理B, 2021, 30(1): 10504-.
[2]	鄂炎雄, 郝智彪, 余佳东, 吴超, 汪莱, 熊兵, 王健, 韩彦军, 孙长征, 罗毅. Studies on the nucleation of MBE grown III-nitride nanowires on Si[J]. 中国物理B, 2017, 26(1): 16103-016103.
[3]	付东, 廖涛. Investigation of vapour--liquid nucleation properties for spherical and chain-like fluids by density functional theory[J]. 中国物理B, 2007, 16(11): 3475-3482.