| Gold Nanobelt Reorientation by Molecular Dynamics Simulation |
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| 作者姓名： | 张春芳 魏合林 王键 刘祖黎 |
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| 作者单位： | [1]Department of Physics, ftuazhong University of Science and Technology, Wuhan 430074 [2]Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA |
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| 基金项目： | Supported by the National Natural Science Foundation of China under No 10574047 and the NSFC＇s Key Project （No 20490210）, and the State Key Basic Research Programme of China under Grant No 2006CB921606. |
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| 摘 要： | The embedded atom method is used to study the structure stability of gold nanobelt. The Au nanobelts have a rectangular cross-section with （100） orientation along the x^-,γ- and z-axes. Free surfaces are used along the x- and y-directions, and periodic boundary condition is used along z-direction. The simulation is performed at different temperatures and cross-section sizes. Our results show that the structure stability of the Au nanobelts depends on the nanobelt size, initial orientation, boundary conditions and temperature. A critical temperature exists for Au nanobelts to transform from initial （100） nanobelt to final （110） nanobelt. The mechanism of the reorientation is the slip and spread of dislocation through the nanobelt under compressive stress caused by tensile surface-stress components.
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| 关 键 词： | 分子动力学 黄金 原子核 中子 |
| 收稿时间： | 2006-12-26 |
| 修稿时间： | 2006-12-26 |
Gold Nanobelt Reorientation by Molecular Dynamics Simulation |
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| ZHANG Chun-Fang,WEI He-Lin,WANG Jian,LIU Zu-Li.Gold Nanobelt Reorientation by Molecular Dynamics Simulation[J].Chinese Physics Letters,2007,24(8):2227-2229. |
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| Authors: | ZHANG Chun-Fang WEI He-Lin WANG Jian LIU Zu-Li |
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| Affiliation: | 1.Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 ;2 Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA |
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| Abstract: | The embedded atom method is used to study the structure stabilityof gold nanobelt. The Au nanobelts have a rectangular cross-section with<100> orientation along the x-, y- and z-axes. Free surfaces are used along the x- and y-directions, and periodic boundary condition is used along z-direction. The simulation is performed at different temperatures and cross-section sizes. Our results show that the structure stability of the Au nanobelts depends on the nanobelt size, initial orientation, boundary conditions and temperature. A critical temperature exists for Au nanobelts to transform from initial <100> nanobelt to final <110> nanobelt. The mechanism of the reorientation is the slip and spread of dislocation through the nanobelt under compressive stress caused by tensile surface-stress components. |
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| Keywords: | 31 15 Qg 61 46 -w 61 72 Lk |
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