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Structural change of an AuCu intermetallic alloy cluster including 249 atoms during heating is studied by molecular dynamics simulation within the framework of embedded atom method. The analyses of pair-distribution function, atomic density function, and pair analysis technique show that the structural change of this cluster involves different stages from the outer part into the inner part owing to continuously interchanging positions among atoms at elevated temperature. During the change of the atom packing structure, gold atoms move from the inner part to the outer part of this cluster, whereas copper atoms move from the outer part into the inner part.
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Keywords:
- alloy cluster /
- molecular dynamics /
- computer simulation /
- phase transition
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[1] Toyir J, Saito M, Yamauchi I, Luo S C, Wu J G, Takahara I, Takeuchi M 1998 Catal. Today 45 245
[2] [3] Chang L H, Yeh Y L, Chen Y W 2008 Int. J. Hydrogen Energy 33 1965
[4] [5] Ding X T, Zhang P Q, An L D, Qi C X 2010 J. Mol. Catal. 24 93 (in Chinese) [丁孝涛、 张培青、 安立敦、 祁彩霞 2010 分子催化 24 93]
[6] [7] Tseng C H, Yang T C K, Wu H E, Chiang H C 2009 J. Hazard. Mater. 166 686
[8] Bond G C, Thompson D T 1999 Catal. Rev. Sci. Eng. 41 319
[9] [10] Liu Y W, Yu H, Zhang X M, Lu J Q, Suo J S 2008 J. Mol. Catal. 22 466 (in Chinese) [刘义武、 余 欢、 张小明、 鲁继青、 索继栓 2008 分子催化 22 466]
[11] [12] [13] Hou K J, Meng M, Zou Z Q 2009 Chem. Indus. Eng. 26 66 (in Chinese) [侯凯军、 孟 明、 邹志强 2009 化学工业与工程 26 66]
[14] [15] Dong Y H, Meng Q C, Wu S X, Zhou C S 2009 J. Mol .Catal. 23 125(in Chinese) [董玉环、 孟庆朝、 吴树新、 周长山 2009 分子催化 23 125]
[16] Li B T, Kado S, Mukainakano Y, Nurunnabi M, Miyao T, Naito S, Kunimori K, Tomishige K 2006 Appl. Catal. A 304 62
[17] [18] Kang R H, Ouyang X M, Han J R, He S M, Zhen X L 2001 J. Mol. Catal. 15 299 (in Chinese) [康汝洪、 欧阳兴梅、 韩建荣、 何书美、 甄小丽 2001 分子催化 15 299]
[19] [20] [21] Bracey C L, Ellis P R, Hutchings G J 2009 Chem. Soc. Rev. 38 2231
[22] [23] Meitzner G, Via G H, Lytle F W, Sinfelt J H 1985 J. Chem. Phys. 83 4793
[24] [25] Chimentao R J, Medina F, Fierro J L G, Llorca J, Sueiras J E, Cesteros Y, Salagre P 2007 J. Mol. Catal. A 274 159
[26] Smolentseva E, Bogdanchikova N, Simakov A, Pestryakov A, Tusovskaya I, Avalos M, Farias M H, Diaz J A, Gurin V 2006 Surf. Sci. 600 4256
[27] [28] [29] Zhang L, Sun H X 2009 Solid State Commun. 149 1722
[30] Zhang L, Xu S N, Zhang C B, Qi Y 2009 Comput. Mater. Sci. 47 162
[31] [32] Zhang L, Zhang C B, Qi Y 2008 Phys. Lett. A 372 2874
[33] [34] [35] Zhang L, Li W, Wang S Q 2010 Chin. Phys. B 19 073601
[36] [37] Lewis L J, Jensen P, Barrat J L 1997 Phys. Rev. B 56 2248
[38] [39] Foiles S M, Baskes M I, Daw M S 1986 Phys. Rev. B 33 7983
[40] [41] Cleveland C L, Landman U, Shafigullin M N, Stephens P W, Whetten R L 1997 Z. Phys. D 40 503
[42] Cleveland C L, Landman U, Schaaff T G, Shafigullin M N, Stephens P W, Whetten R L 1997 Phys. Rev. Lett. 79 1873
[43] [44] [45] Zhang L, Sun H X 2010 Phys. Status Solidi A 207 1178
[46] Mei J, Davenport J W, Fernando G W 1991 Phys. Rev. B 43 4653
[47] [48] Dzhurakhalov A A, Hou M 2007 Phys. Rev. B 76 045429
[49] [50] [51] Del Popolo M G, Leiva E P M, Schmickler W 2002 J. Electroanal. Chem. 518 84
[52] Lei H 2002 Phys. Rev. B 65 075404
[53] [54] Johnson R A 1989 Phys. Rev. B 39 12554
[55] [56] [57] Zhang L, Wang S Q, Ye H Q 2006 Chin. Phys. 15 610
[58] [59] Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4950
[60] [61] Clarke A S, Jonsson H 1993 Phys. Rev. E 47 3975
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