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The geometry structure, electronic structure, total energy, Mulliken changes of He atom in the Al octahedral site and tetrahedral site were studied by first-principle plane-wave pseudopotential method and GGA. The calculation results indicated that the crystal lattice of Al was changed when He atom enter to the interstitial of Al, but the total results are the change of crystal lattice in octahedral site smaller than tetrahedral site. For Al system, the impurity formation energies of helium atom are 1.3367 and 2.4411 eV in the octahedral site and tetrahedral site, respectively. It is found that for He atom the best stable state is octahedral of Al. At the same time, the site occupancy and its effect of He atom in crystal cell was analysis in this article, and the effects of helium atom in Al system on band structure and density of states and valence electron density are discussed.
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Keywords:
- Al material /
- first-principles /
- formation energy
[1] Barnes R S 1965 Nature 206 1307
[2] Donnelly S E 1985 Radiat. Eff. 90 1
[3] [汪 俊、 侯 氢 2009 物理学报 58 6408]
[4] Trinkaus H, Singh B N 2003 J. Nucl. Mat. 323 229
[5] Anton M, Thierry W 2006 Nature Materials 5 679
[6] Zinkle S J 2005 Phys Plas. 12 058101
[7] Katoh Y, Ando M 2003 J. Nucl Mater. 323 251
[8] Yamamoto N, Chuto T, Murase Y 2004 J Nucl Mater. 329 993
[9] Yang L, Zu X T 2006 Appl Phys Lett. 88 091915
[10] Wichert Th 1983 Radat. Eff. 78 177
[11] Sekiguchi H, Wata7nabe H, Sakanoto I 1985 J. Nucl. Mater. 133 468
[12] Kogel G, Triftshauser W 1983 Radiat. Eff. 78 221
[13] Lewis M B, Allen W R 1987 Nucl. Inst. & Methods in Phys. B 22 499
[14] Schwahn D, Li Qiang 1988 Annual convention 1988 of the Austrian physics society, Vienna(Austria), Sep. 3-7, 1988 P26
[15] Haubold H G, Lin J S 1982 J. Nucl. Mater. 111 709
[16] Shimomura Y, Guinan M W 1993 J. Nucl. Mater. 205 374
[17] Mcconville G T, Menke D A 1995 Fusion Techn. 28 1227
[18] Yang L, Zu X T, Wang X Y 2008 Journa of University of Electronic Science and Technology of China 36 663
[19] 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]
[20] Wang J, Hou Q 2009 Acta. Phys. Sin. 58 6408 (in Chinese)
[21] Chen C A 2003 Ph. D. Dissertation (Mianyang: China Academe of engineering and Physics (in Chinese) [陈长安 2003 博士学位论文 (绵阳:中国工程物理研究院)]
[22] Zhao F, Wan K B, Wan F R, Zhou X M 2006 Nuclear Physics Review. 23 161 (in Chinese)[赵 飞、 万奎贝、 万发荣、 周显明 2006 原子核物理评论 23 161]
[23] Zhu Z Z, Hung M C 1996 Chinese Science Bulletin. 41 1651 (in Chinese) [朱梓忠、 黄美纯 1996 科学通报 41 1651]
[24] Wang L, Zhao J J, Wang Y J 2007 Journal of Atomic and Molecular Physics. 24 559 (in Chinese) [王 璐、 赵纪军、 王英杰 2007 原子与分子物理学报 24 559]
[25] Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X Y, He H L 2008 Acta. Phys. Sin. 57 3703 (in Chinese) [王海燕、 祝文军、 宋振飞、 刘绍军、 陈向荣、 贺红亮 2008 物理学报 57 3703]
[26] Segall M D, Lindan P, Prober M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens Matter 14 2717
[27] Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[28] Keiji W, Masatoshi S, Hideaki T 1999 J. Electrochemistry Chem. 473 250
[29] Perdew J D, Wang Y 1992 Phys. Rev. B 45 13244
[30] Vanderbilt D 1990 Phys. Rev. B 41 7892
[31] Mulliken R S 1955 J. Chem. Phys. 23 1833
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[1] Barnes R S 1965 Nature 206 1307
[2] Donnelly S E 1985 Radiat. Eff. 90 1
[3] [汪 俊、 侯 氢 2009 物理学报 58 6408]
[4] Trinkaus H, Singh B N 2003 J. Nucl. Mat. 323 229
[5] Anton M, Thierry W 2006 Nature Materials 5 679
[6] Zinkle S J 2005 Phys Plas. 12 058101
[7] Katoh Y, Ando M 2003 J. Nucl Mater. 323 251
[8] Yamamoto N, Chuto T, Murase Y 2004 J Nucl Mater. 329 993
[9] Yang L, Zu X T 2006 Appl Phys Lett. 88 091915
[10] Wichert Th 1983 Radat. Eff. 78 177
[11] Sekiguchi H, Wata7nabe H, Sakanoto I 1985 J. Nucl. Mater. 133 468
[12] Kogel G, Triftshauser W 1983 Radiat. Eff. 78 221
[13] Lewis M B, Allen W R 1987 Nucl. Inst. & Methods in Phys. B 22 499
[14] Schwahn D, Li Qiang 1988 Annual convention 1988 of the Austrian physics society, Vienna(Austria), Sep. 3-7, 1988 P26
[15] Haubold H G, Lin J S 1982 J. Nucl. Mater. 111 709
[16] Shimomura Y, Guinan M W 1993 J. Nucl. Mater. 205 374
[17] Mcconville G T, Menke D A 1995 Fusion Techn. 28 1227
[18] Yang L, Zu X T, Wang X Y 2008 Journa of University of Electronic Science and Technology of China 36 663
[19] 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]
[20] Wang J, Hou Q 2009 Acta. Phys. Sin. 58 6408 (in Chinese)
[21] Chen C A 2003 Ph. D. Dissertation (Mianyang: China Academe of engineering and Physics (in Chinese) [陈长安 2003 博士学位论文 (绵阳:中国工程物理研究院)]
[22] Zhao F, Wan K B, Wan F R, Zhou X M 2006 Nuclear Physics Review. 23 161 (in Chinese)[赵 飞、 万奎贝、 万发荣、 周显明 2006 原子核物理评论 23 161]
[23] Zhu Z Z, Hung M C 1996 Chinese Science Bulletin. 41 1651 (in Chinese) [朱梓忠、 黄美纯 1996 科学通报 41 1651]
[24] Wang L, Zhao J J, Wang Y J 2007 Journal of Atomic and Molecular Physics. 24 559 (in Chinese) [王 璐、 赵纪军、 王英杰 2007 原子与分子物理学报 24 559]
[25] Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X Y, He H L 2008 Acta. Phys. Sin. 57 3703 (in Chinese) [王海燕、 祝文军、 宋振飞、 刘绍军、 陈向荣、 贺红亮 2008 物理学报 57 3703]
[26] Segall M D, Lindan P, Prober M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens Matter 14 2717
[27] Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[28] Keiji W, Masatoshi S, Hideaki T 1999 J. Electrochemistry Chem. 473 250
[29] Perdew J D, Wang Y 1992 Phys. Rev. B 45 13244
[30] Vanderbilt D 1990 Phys. Rev. B 41 7892
[31] Mulliken R S 1955 J. Chem. Phys. 23 1833
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