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Cu偏析诱导Co团簇结构及性质异常的动力学模拟

孙凌涛 郭朝中 肖绪洋

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Cu偏析诱导Co团簇结构及性质异常的动力学模拟

孙凌涛, 郭朝中, 肖绪洋

Dynamics simulation on the segregations of Cu induced Co-based cluster structures and their properties

Sun Ling-Tao, Guo Chao-Zhong, Xiao Xu-Yang
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  • 采用分子动力学结合镶嵌原子势方法, 模拟研究了Cu原子分别分布于基体Co团簇内层和表面构成Cu-Co合金团簇的结构和热力学性质, 研究表明, 相同数目的Cu原子掺杂到基体中因掺杂层的不同, 会诱导内层Co团簇和外层Co团簇结构、能量及熔点表现出巨大差异; Cu原子在团簇各层掺杂位置的差异, 会导致原子向低能态位置偏移, 但相对移动后后续原子的补位, 使团簇结构随温度呈相对无扩散度相变; Cu原子由内层向表面偏析是内层Co团簇与相同原子数比例的外层Co团簇熔点产生巨大差异的主要原因.
    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.
      通信作者: 孙凌涛, cquptslt@163.com;guochaozhong1987@163.com ; 郭朝中, cquptslt@163.com;guochaozhong1987@163.com
    • 基金项目: 国家自然科学基金(批准号: 21573030)、重庆市基础与前沿研究计划一般项目(批准号: cstc2015jcyjA50032, cstc2014jcyjA50038)、 重庆市教委科学技术研究项目(批准号: KJ1501118)、重庆市高校微纳米材料工程与技术重点实验室度开放课题(批准号: KFJJ1404)、重庆文理学院一般项目(批准号: Y2015XC23)和重庆文理学院引进人才项目(批准号: R2014CJ02)资助的课题.
      Corresponding author: Sun Ling-Tao, cquptslt@163.com;guochaozhong1987@163.com ; Guo Chao-Zhong, cquptslt@163.com;guochaozhong1987@163.com
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21573030), the Basic and Frontier Research Program of Chongqing Municipality, China (Grant Nos. cstc2015jcyjA50032, cstc2014jcyjA50038), the Scientific and Technological Research Program of Chongqing Municipal Education Commission, China (Grant No. KJ1501118), the Chongqing Key Laboratory of Micro/Nano Materials Engineering and Technology, China (Grant No. KFJJ1404), the Scientific Research Project of Chongqing University of Arts and Science, China (Grant No. Y2015XC23), and the Talent Introduction Project (Grant No. R2014CJ02) of Chongqing University of Arts and Sciences, China.
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    Kim H Y, Kim H G, Kim D H, Lee H M 2008 J. Phys. Chem. C 112 17138

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    Xiao X Y, Shi D P, Xia J H, Cheng Z F 2013 Nano 8 1350065

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    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

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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 原子与分子物理学报 32 586]

    [21]

    Baletto F, Mottet C, Ferrando R 2003 Phys. Rev. Lett. 90 135504

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出版历程
  • 收稿日期:  2015-10-13
  • 修回日期:  2016-04-12
  • 刊出日期:  2016-06-05

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