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采用分子动力学方法模拟了不同温度下He原子及He团簇在金属Ti中的迁移特性,并计算了扩散前系数和激活能. 研究发现这种扩散的各向异性非常显著,具体表现在He原子及He团簇在不同方向上扩散系数的前系数完全不同,但它们的激活能却相同. 研究表明:在预测金属中He的扩散行为时,必须采用动态模拟方法才能得到准确的前系数,仅仅考虑势垒的静态模拟方法是不行的. 另外,还发现一个不同于直觉的现象,即较低温度下He二聚物的扩散系数比单个He原子的扩散系数大;此外,在所模拟的温度范围内Arrhenius方程能够很好地描述它们的扩散. 这说明动力学模拟对预测金属中He的扩散行为具有重要的意义.
[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 物理学报 46 1774]
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[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 物理学报 58 1149]
[34] [35] Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 物理学报 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 物理学报 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 物理学报 58 1149]
[34] [35] Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 物理学报 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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