东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2006, Vol. 27 ›› Issue (11): 1295-1298.DOI: -

• 论著 • 上一篇    

纳米铜团簇在并合过程中尺寸和温度效应的分子动力学模拟

赵星;张彩碚;   

  1. 东北大学理学院;东北大学理学院 辽宁沈阳110004;辽宁沈阳110004
  • 收稿日期:2013-06-23 修回日期:2013-06-23 出版日期:2006-11-15 发布日期:2013-06-23
  • 通讯作者: Zhao, X.
  • 作者简介:-
  • 基金资助:
    国家重点基础研究发展规划项目(G20000670104)·

Size/temperature effect of Cu-nanoclusters in coalescence process: A molecular dynamics simulation

Zhao, Xing (1); Zhang, Cai-Bei (1)   

  1. (1) School of Sciences, Northeastern University, Shenyang 110004, China
  • Received:2013-06-23 Revised:2013-06-23 Online:2006-11-15 Published:2013-06-23
  • Contact: Zhao, X.
  • About author:-
  • Supported by:
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摘要： 在嵌入原子势的框架下,采用分子动力学模拟研究了不同初始温度、不同尺寸纳米铜团簇的并合过程·记录了体系在并合过程中演变的快照,计算了并合过程中与体系构形相关的几何参量,揭示并合体系的温度随时间的变化·结果表明:相同初始温度条件下,随着团簇尺寸的变小,并合程度升高,并合过程中温度上升幅度变大;对同尺寸团簇,随着初始温度的升高,并合程度提高,处于液态的团簇并合程度明显高于处于固态的团簇的并合程度·

关键词: 纳米铜团簇, 并合, 分子动力学模拟, 嵌入原子方法

Abstract: The coalescence processes of Cu-nanoclusters with different sizes and initial temperatures were studied by molecular dynamics simulation within the framework of embedded atomic potential. How the size/temperature effect of the nanoclusters changes in coalescence process was recorded by snapshots to calculate the geometry parameters of configuration of the system and reveal the temperature changes in the process. The simulation results showed that a nanoclusters coalesces with other ones to a greater degree and the temperature changes greater with the decreasing cluster size at constant initial temperature. However, for the clusters of same nanosize, they coalesce together to a greater degree with increasing initial temperature. Moreover, the nanoclusters in liquid state coalesce together much easier than those in solid state.

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