| Local structure changes of Cu55 cluster during heating |
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| 作者姓名： | 张林 张彩碚 祁阳 |
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| 作者单位： | College of Science, Northeastern University, Shenyang 110004, China;College of Science, Northeastern University, Shenyang 110004, China;College of Science, Northeastern University, Shenyang 110004, China |
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| 基金项目： | Project supported by the
National Natural Science Foundation of China (Grant No 50572013) and
the National Basic Research Program of China (Grant No 2006CB605103). |
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| 摘 要： | The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method （EAM） potential. By decomposing the peaks of the radial distribution functions （RDFs） according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.
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| 关 键 词： | 铜 加热 局部结构变化 分子动力学 |
| 收稿时间： | 2006-03-31 |
| 修稿时间： | 2006-03-312006-07-24 |
Local structure changes of Cu55 cluster during heating |
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| Zhang Lin,Zhang Cai-Bei and Qi Yang.Local structure changes of Cu55 cluster during heating[J].Chinese Physics B,2007,16(1):77-82. |
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| Authors: | Zhang Lin Zhang Cai-Bei and Qi Yang |
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| Institution: | College of Science, Northeastern University, Shenyang 110004, China |
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| Abstract: | The structural relaxation of a cluster containing 55 atoms at elevated
temperatures is simulated by molecular dynamics. The interatomic
interactions are given by using the embedded atom method (EAM) potential. By
decomposing the peaks of the radial distribution functions (RDFs) according
to the pair analysis technique, the local structural patterns are identified
for this cluster. During increasing temperature, structural changes of
different shells determined by atom density profiles result in an abrupt
increase in internal energy. The simulations show how local structural
changes can strongly cause internal energy to change accordingly. |
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| Keywords: | cluster molecular dynamics computer simulation surface |
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