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采用分子动力学方法模拟了氦在金属钨中的扩散聚集行为. 首先,建立了氦与钨原子间相互作用势,短程部分采用ZBL势形式,长程部分采用从头算法数据,实现了两者之间的平滑连接. 通过计算氦在钨中不同间隙位的形成能发现,单个氦原子更易存在于金属钨中的四面体间隙位,这与最新的研究成果是一致的. 在4001200 K的温度范围内,考察了氦原子在金属钨中的扩散行为,获得了扩散迁移能,其值介于实验值和从头算法结果之间. 最后,研究了氦的聚集行为,从能量的角度考察了氦团簇形成初期的生长机理. 研究发现,在氦团簇形成初期,氦团簇对氦的结合能随着氦团簇的生长有逐渐增大的趋势,说明氦团簇吸收氦的能力逐渐增强.The helium behavior in tungsten matrix is investigated by means of molecular dynamics. Firstly, the He-W potential is created by combining the ZBL potential with the data from an ab intio method. The formation energy calculations predict that the most stable configuration for helium in interstitial position is the tetrahedral site, which is in good agreement with recent research results. The helium diffusion is simulated in great detail in a temperature range from 400 K to 1200 K, and the migration energy is obtained to be between the experimental data and the ab intio calculation result. Finally, the mechanism of helium accumulation in its initial stage is investigated from the viewpoint of energy. It is found that as the helium cluster grows, the binding energy of each additional helium atom to the cluster tends to increase, which is conducible to the further growth of the helium cluster.
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Keywords:
- helium diffusion /
- helium cluster /
- radiation damage /
- molecular dynamics
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[1] Federici G, Skinner C H, Brooks J N, Coad J P, Grisolia C, Haasz A A, Hassanein A, Philipps V, Pitcher C S, Roth J, Wampier W R, Whyte D G 2001 Nucl. Fusion 41 1967
[2] Bolt H, Barabash V, Federici G, Linke J, Loarte A, Roth J, Sato K 2002 J. Nucl. Mater. 307-311 43
[3] [4] [5] Barabash V, Federici G, Matera R, Raffray A R 1999 Phys. Scripta T 81 74
[6] [7] Federici G, Wuerz H, Janeschitz G, Tivey R 2002 Fusion Eng. Des. 61-62 81
[8] [9] Henriksson K O E, Nordlund K, Keinonen J 2006 Nucl. Instrum. Meth. B 244 377
[10] Ge C C, Zhou Z J, Song S X, Du J, Zhong Z H 2007 J. Nucl. Mater.363-365 1211
[11] [12] Kornelsen E V 1972 Radiat. Eff. 13 227
[13] [14] [15] Kornelsen E V, van Gorkum A A 1980 J. Nucl. Mater. 92 79
[16] Walls J M, Boothby R M, Southworth H N 1976 Surf. Sci. 61 419
[17] [18] Nicholson R J K, Walls J M 1978 J. Nucl. Mater. 76-77 251
[19] [20] [21] Henriksson K O E, Nordlund K, Keinonen J, Sundholm D, Patzschkze M 2004 Phys. Scripta T 108 95
[22] [23] Becquart C S, Domain C 2006 Phys. Rev. Lett. 97 196402
[24] [25] Becquart C S, Domain C 2007 Nucl. Instrum. Meth. B 255 23
[26] Lee S C, Choi J H, Lee J G 2009 J. Nucl. Mater. 383 244
[27] [28] [29] Nieminen R M 1991 Fundamentals Aspects of Inert Gases in Solid (New York: Plenum) p3
[30] [31] Derlet P M, Nguyen-Manh D, Dudarev S L 2007 Phys. Rev. B 76 054107
[32] Ziegler J F, Biersack J P, Littmark U 1985 The Stopping and Range of Ions in Matter (New York: Pergamon)
[33] [34] [35] Delley B 1990 J. Chem. Phys. 92 508
[36] Winte G 1995 Genetic Algorithm in Engineering and Science (New York: Wiley) p1
[37] [38] [39] Finnis M W, Agnew P, Foreman A J E 1991 Phys. Rev. B 44 567.
[40] Hou Q, Hou M, Bardotti L, Prevel B, Melinon P, Perez A 2000 Phys. Rev. B 62 2825
[41] [42] Boisvert G, Lewis L J 1996 Phys. Rev. B 54 2880
[43] [44] Wagner A, Seidman D N 1979 Phys. Rev. Lett. 42 515
[45] [46] [47] Amano J, Seidman D N 1984 J. Appl. Phys. 56 983
[48] [49] Soltan A S, Vassen R, Jung P 1991 J. Appl. Phys. 70 793
[50] Xie Z, Hou Q, Wang J, Sun T Y, Long X G, Luo S Z 2008 Acta Phys. Sin. 57 5159(in Chinese)[谢 朝、侯 氢、汪 俊、孙铁英、龙兴贵、罗顺忠 2008 57 5159]
[51] [52] [53] Wang J, Hou Q, Sun T Y, Long X G, Wu X C, Luo S Z 2007 J. Appl. Phys. 102 093510
[54] [55] Wang J, Hou Q, Sun T Y, Wu Z C, Long X G, Wu X C, Luo S Z 2006 Chin. Phys. Lett. 23 1666
[56] [57] Wang J, Hou Q 2009 Acta Phys. Sin. 58 6408(in Chinese)[汪 俊、侯 氢 2009 58 6408]
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