Molecular dynamics study of helium bubble pressure in titanium

doi:10.1088/1674-1056/20/3/036105

中国物理B ›› 2011, Vol. 20 ›› Issue (3): 36105-036105.doi: 10.1088/1674-1056/20/3/036105

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Molecular dynamics study of helium bubble pressure in titanium

张宝玲, 汪俊, 侯氢

Key Laboratory for Radiation Physics and Technology (Sichuan University), Minister Education; and Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China

收稿日期:2010-06-29 修回日期:2010-10-08 出版日期:2011-03-15 发布日期:2011-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10775101) and National Magnetic Confinement Fusion Program of China (Grant No. 2009GB106004).

Molecular dynamics study of helium bubble pressure in titanium

Zhang Bao-Ling(张宝玲), Wang Jun(汪俊), and Hou Qing(侯氢)^†

Key Laboratory for Radiation Physics and Technology (Sichuan University), Minister Education; and Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China

Received:2010-06-29 Revised:2010-10-08 Online:2011-03-15 Published:2011-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10775101) and National Magnetic Confinement Fusion Program of China (Grant No. 2009GB106004).

摘要/Abstract

摘要： In this paper, the pressure state of the helium bubble in titanium is simulated by a molecular dynamics (MD) method. First, the possible helium/vacancy ratio is determined according to therelation between the bubble pressure and helium/vacancy ratio; then the dependences of the helium bubble pressure on the bubble radius at different temperatures are studied. It is shown that the product of the bubble pressure and the radius is approximately a constant, a result justifying the pressure-radius relation predicted by thermodynamics-based theory for gas bubble. Furthermore, a state equation of the helium bubble is established based on the MD calculations. Comparison between the results obtained by the state equation and corresponding experimental data shows that the state equation can describe reasonably the state of helium bubble and thus could be used for Monte Carlo simulations of the evolution of helium bubble in metals.

Abstract: In this paper, the pressure state of the helium bubble in titanium is simulated by a molecular dynamics (MD) method. First, the possible helium/vacancy ratio is determined according to therelation between the bubble pressure and helium/vacancy ratio; then the dependences of the helium bubble pressure on the bubble radius at different temperatures are studied. It is shown that the product of the bubble pressure and the radius is approximately a constant, a result justifying the pressure-radius relation predicted by thermodynamics-based theory for gas bubble. Furthermore, a state equation of the helium bubble is established based on the MD calculations. Comparison between the results obtained by the state equation and corresponding experimental data shows that the state equation can describe reasonably the state of helium bubble and thus could be used for Monte Carlo simulations of the evolution of helium bubble in metals.

Key words: helium bubble pressure, molecular dynamics simulation, state equation, titanium

中图分类号: (Point defects and defect clusters)

61.72.J-

61.82.-d (Radiation effects on specific materials) 64.30.Jk (Equations of state of nonmetals) 62.50.-p (High-pressure effects in solids and liquids)

张宝玲, 汪俊, 侯氢. Molecular dynamics study of helium bubble pressure in titanium[J]. 中国物理B, 2011, 20(3): 36105-036105.

Zhang Bao-Ling(张宝玲), Wang Jun(汪俊), and Hou Qing(侯氢). Molecular dynamics study of helium bubble pressure in titanium[J]. Chin. Phys. B, 2011, 20(3): 36105-036105.

参考文献 1

Phys. Rev. B Zu X T, Yang L, Gao F, Peng S M, Heinisch H L, Long X G and Kurtz R J 2009 80 054104 2 J. Nucl. Mater Sharafat S, Takahashi A, Nagasawa K and Ghoniem N 2009 389 10 3 Phys. Rev. B Ortiz C J, Caturla M J, Fu C C and Willaime F 2007 75 100102 4 Appl. Phys. Lett Henriksson K O E, Nordlund K, Krasheninnikov A and Keinonen J 2005 87 163113 5 J. Nucl. Mater Caturla M J and Ortiz C J 2007 362 141 6 Appl. Phys. Lett Yang L, Zu X T, Xiao H Y, Gao F, Heinisch H L, Kurtz R J and Liu K Z 2006 88 091915 7 Acta Phys. Sin Chen P H, Shen L, Ao B Y, Li R and Li J 2009 58 2605 8 Acta Phys. Sin Xie Z, Hou Q, Wang J, Sun T Y, Long X G and Luo S Z 2008 57 5159 9 J. Nucl. Mater Evans J H 2004 334 40 10 J. Appl. Phys Hou Q, Zhou Y L, Wang J and Deng A H 2010 107 084901 11 Modelling Simul. Mater. Sci. Eng Suzudo T, Kaburaki H, Itakura M and Wakai E 2008 16 055003 12 Phys. Rev. B Ahuja R, Dubrovinsky L, Dubrovinskaia N, Osorio Guillen J M, Mattesini M, Johansson B and Bihan T L 2004 69 184102 13 Phys. Rev. B Zhang J Z, Zhao Y S, Hixson R S and III G T G 2008 78 054119 14 Chin. Phys Ma G J, Liu X L, Zhang H F, Wu H C and Peng L P 2007 16 1105 15 Acta Phys. Sin Chen M, Wang J and Hou Q 2009 58 1149 16 Phys. Rev. B Hou Q, Hou M, Bardotti L, Pr'evel B, M'elinon P and Perez A 2000 62 2825 17 J. Appl. Phys Wang J, Hou Q, Sun T Y, Long X G, Wu X C and Luo S Z 2007 102 093510 18 Phys. Rev. B Cleri F and Rosato V 1993 48 22 19 Donnelly S E and Evans J H 1991 Fundamental Aspects of Inert Gases in Solids (New York: Plenum Press) p3 20 Chin. Phys. Lett Wang J, Hou Q, Sun T Y, Wu Z C, Long X G, Wu X C and Luo S Z 2006 23 1666 21 Radiation Effect Donnelly S E 1985 90 1 22 Philos. Mag. A Wolfer W G 1988 58 285 23 Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (New York: Clarendon Press Oxford) 46 24 Cui W G 1990 Surface and Interface (Beijing: TsingHua University Press) 7 25 The Chinese Journal of Nonferrous Metals Han X L, Wang Q, Sun D L and Zhang H X 2008 18 523 26 Phys. Rev. B Mills R L, Lievenberg D H and Bronson J C 1980 21 5137 27 Timmerhaus K D and Barber M S 1979 High Pressure Science and Technology (New York: Plenum Press) p408 28 Bridgman P W 1964 Collected Experimental Papers (Cambridge: Harvard University Press) p1733 endfootnotesize

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Molecular dynamics study of helium bubble pressure in titanium

Molecular dynamics study of helium bubble pressure in titanium

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