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The structure and thermodynamic properties of Cu-Co alloy cluster with Cu atoms distributed in inner layer and outer surface of Co cluster are investigated by the molecular dynamics simulation combining with an embedded atom potential method. The results demonstrate that there are huge differences in structure, energy and melting point between the inner layer and outer surface of Co clusters due to various doping layers comprised of the same number of Cu atoms. The different doping positions of Cu atoms in Co cluster make atoms shift towards lower energy state. However, after relative movement, the supplementary deposition of subsequent atoms leads to the relatively non-diffusive phase transformation of cluster structure. The segregations of Cu atoms from inner layer to outer surface of Co cluster are the main reason for the enormous difference in melting point between the inner layer and outer surface of Co clusters with the same percentage of Cu atoms.
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Keywords:
- Cu-Co cluster /
- segregation /
- molecular dynamics
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-
[1] Wang G H 2003 Cluster Physics (Shanghai: Shanghai Scientific Technical Publisher) (in Chinese) [王广厚 2003 团簇物理学(上海: 上海科学技术出版社)]
[2] Kart H H, Yildirim H, Kart S O, ağin T 2014 Mater. Chem. Phys. 147 204
[3] Xiao X Y 2010 Chin. Phys. B 19 113604
[4] Parsina I, Baletto F 2010 J. Phys. Chem. C 114 1504
[5] Ferrando R, Jellinek J, Johnston R L 2008 Chem. Rev. 108 845
[6] Chushak Y G, Bartell L S 2003 J. Phys. Chem. B 107 3747
[7] Fromen M C, Morillo J, Casanove M J, Lecante P 2006 Epl-Europhys. Lett. 73 885
[8] Li G J, Wang Q, Liu T, Li D G, Lu X, He J C 2009 Chin. Phys. Lett. 26 036104
[9] Wang Q, Li G J, Li D G, L X, He J C 2009 Chin. Phys. B 18 1843
[10] Parsina I, Baletto F 2010 J. Phys. Chem. C 114 1504
[11] Kim H Y, Kim H G, Kim D H, Lee H M 2008 J. Phys. Chem. C 112 17138
[12] Xiao X Y 2011 Chin. Sci. Bull. 56 2741 (in Chinese) [肖绪洋 2011 科学通报 56 2741]
[13] Xiao X Y, Shi D P, Xia J H, Cheng Z F 2013 Nano 8 1350065
[14] Pryadchenko V V, Srabionyan V V, Mikheykina E B, Avakyan L A, Murzin V Y, Zubavichus Y V, Zizak Z, Guterman V E, Bugaev L A 2015 J. Phys. Chem. C 119 3217
[15] Bohra M, Grammatikopoulos P, Diaz R E, Singh V, Zhao J L, Bobo J F, Kuronen A, Djurabekova F, Nordlund K, Sowwan M 2015 Chem. Mater. 27 3216
[16] Nanda K K, Sahu S N, Behera S N 2002 Phys. Rev. A 66 013208
[17] Li G J, Wang Q, Li D G, L X, He J C 2008 Phys. Lett. A 372 6764
[18] Li G J, Wang Q, Wang K, Liu T, Li D G, He J C 2009 Model. Simul. Mater. Sci. 17 055005
[19] Zhou X W, Wadley H N G, Johnson R A, Larson D J, Tabat N, Cerezo A, Perford-long A K, Smith G D W, Clifton P H, Martens R L, Kelly T F 2001 Acta. Mater. 49 4005
[20] Sun L T, Shi D P 2015 J. At. Mol. Phys. 32 586 (in Chinese) [孙凌涛, 石东平 2015 原子与分子 32 586]
[21] Baletto F, Mottet C, Ferrando R 2003 Phys. Rev. Lett. 90 135504
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