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The diffusions of He atom and small He clusters in Ti at different temperatures are simulated by molecular dynamics. The prefactors and the activation energies of diffusion coefficients are calculated. It can be concluded that the diffusion is anisotropic. Simulations show that prefactors of diffusion coefficients are different from those of He species diffusing in different directions, but the activation energies are the same. The result demonstrates that it is insufficient to predict the diffusion behavior of He in metal when only the energy barrier in static lattice is considered. Dynamics calculations are necessary to obtain the correct prefactors. Another counterintuitive observation is that He-dimer migrates more quickly than single He atom does at room temperature. The results emphasize the importance of dynamics simulations in predicting diffusion behavior of He in metals.
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Keywords:
- molecular dynamics /
- diffusion coefficient /
- anisotropy /
- helium
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[4] Wang P X, Song J S 2002 The Permeation of Helium and Tritium in Materials (Beijing: National Defence Industry Press) p6 (in Chinese) [王佩璇、宋家树 2002 材料中的氦及氚渗透 (北京: 国防工业出版社) 第6页 ]
[5] [6] [7] Pu J, Yang L, Zu X T, Gao F 2007 Physica B 398 65
[8] Ao B, Wang X, Hu W, Yang J 2008 Phys. Stat. Sol. B 245 1493
[9] [10] Zhang C H, Chen K Q, Wang Y S, Sun J G 1997 Acta Phys. Sin. 46 1774 (in Chinese) [张崇宏、陈克勤、王引书、孙继光 1997 46 1774]
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[16] Xia J X, Hu W Y, Yang T Y, Ao B Y, Wang X L 2006 Phys. Stat. Sol. B 243 579
[17] [18] Finnis M W, Agnew P, Foreman A J E 1991 Phys. Rev. B 44 567
[19] [20] Hou Q, Hou M, Bardotti L, Prvel B, Mlinon P, Perez A 2000 Phys. Rev. B 62 2825
[21] [22] [23] Allen M P, Tildesley D J 1987 Computer Simulation of Liquids (New York: Oxford University Press)
[24] [25] Baskes M I, Stan M 2003 Metallurg. Mater. Trans. A 34 435
[26] [27] Horstemeyer M F, Baskes M I 2000 Mater. Res. Soc. Symp. Proc. 578 15
[28] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[29] [30] [31] Chen M, Hou Q, Wang J, Sun T, Long X, Luo S 2008 Solid State Commun. 148 178
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[34] [35] Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 59 1185]
[36] Chen M, Hou Q 2010 Nucl. Sci. Techn. 21 257
[37] [38] Zinke-Allmang M, Feldman L C, Grabow M H 1992 Surf. Sci. Rep. 16 377
[39] -
[1] Wilson W D, Bisson C L, Baskes M I 1981 Phys. Rev. B 24 5616
[2] [3] Wilson W D 1982 Radiat. Effec. 78 11
[4] Wang P X, Song J S 2002 The Permeation of Helium and Tritium in Materials (Beijing: National Defence Industry Press) p6 (in Chinese) [王佩璇、宋家树 2002 材料中的氦及氚渗透 (北京: 国防工业出版社) 第6页 ]
[5] [6] [7] Pu J, Yang L, Zu X T, Gao F 2007 Physica B 398 65
[8] Ao B, Wang X, Hu W, Yang J 2008 Phys. Stat. Sol. B 245 1493
[9] [10] Zhang C H, Chen K Q, Wang Y S, Sun J G 1997 Acta Phys. Sin. 46 1774 (in Chinese) [张崇宏、陈克勤、王引书、孙继光 1997 46 1774]
[11] [12] [13] Adams J B, Wolfer W G 1988 J. Nucl. Mater. 158 25
[14] [15] Boisvert G, Lewis L J 1996 Phys. Rev. B 54 2880
[16] Xia J X, Hu W Y, Yang T Y, Ao B Y, Wang X L 2006 Phys. Stat. Sol. B 243 579
[17] [18] Finnis M W, Agnew P, Foreman A J E 1991 Phys. Rev. B 44 567
[19] [20] Hou Q, Hou M, Bardotti L, Prvel B, Mlinon P, Perez A 2000 Phys. Rev. B 62 2825
[21] [22] [23] Allen M P, Tildesley D J 1987 Computer Simulation of Liquids (New York: Oxford University Press)
[24] [25] Baskes M I, Stan M 2003 Metallurg. Mater. Trans. A 34 435
[26] [27] Horstemeyer M F, Baskes M I 2000 Mater. Res. Soc. Symp. Proc. 578 15
[28] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[29] [30] [31] Chen M, Hou Q, Wang J, Sun T, Long X, Luo S 2008 Solid State Commun. 148 178
[32] [33] Chen M, Wang J, Hou Q 2009 Acta Phys. Sin. 58 1149 (in Chinese) [陈 敏、汪 俊、侯 氢 2009 58 1149]
[34] [35] Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 59 1185]
[36] Chen M, Hou Q 2010 Nucl. Sci. Techn. 21 257
[37] [38] Zinke-Allmang M, Feldman L C, Grabow M H 1992 Surf. Sci. Rep. 16 377
[39] -
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