Guo-bing Zhou, Zhen Yang, Fang-jia Fu, Na Hu, Xiang-shu Chen, Duan-jian Tao. Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 623-629. doi: 10.1063/1674-0068/28/cjcp1502011
Citation: Guo-bing Zhou, Zhen Yang, Fang-jia Fu, Na Hu, Xiang-shu Chen, Duan-jian Tao. Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 623-629. doi: 10.1063/1674-0068/28/cjcp1502011

Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations

doi: 10.1063/1674-0068/28/cjcp1502011
  • Received Date: 2015-02-02
  • The melting mechanism and structure evolution of two-dimensional Au nanofilms with different thicknesses have been investigated in detail by using classical molecular dynamics simulations. The simulation results demonstrate that all Au nanofilms display a two-stage melting behavior of surface premelting and homogenous melting. Furthermore, the premelting behavior only occurs in the outermost layers but the other inner layers always keep a stable solid state until the corresponding melting point, which is different from the premelting behavior from surface into the interior in zero-dimensional Au nanocluster and one-dimensional Au nanowire. Meanwhile, the increase of nanofilm thickness can lead to an increase of melting point. During the premelting process, the surface reconstruction fromthe f100g plane to the f111g plane has directly been observed at a atomic level for all Au nanofilms. However even for the thinnest L2 nanofilm, the surface stress can't induce such surface reconstruction until temperature is up to 500 K, while similar surface reconstruction induced by surface stress can be observed at much lower temperature for the Au nanowire due to its higher surface-to-volume ratios compared to the Au nanofilm. In addition, our simulation results show that the thinnest Au nanofilm with two atomic layers can be broken into independent one-dimensional nanowires when the temperature reaches a certain value.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations

doi: 10.1063/1674-0068/28/cjcp1502011

Abstract: The melting mechanism and structure evolution of two-dimensional Au nanofilms with different thicknesses have been investigated in detail by using classical molecular dynamics simulations. The simulation results demonstrate that all Au nanofilms display a two-stage melting behavior of surface premelting and homogenous melting. Furthermore, the premelting behavior only occurs in the outermost layers but the other inner layers always keep a stable solid state until the corresponding melting point, which is different from the premelting behavior from surface into the interior in zero-dimensional Au nanocluster and one-dimensional Au nanowire. Meanwhile, the increase of nanofilm thickness can lead to an increase of melting point. During the premelting process, the surface reconstruction fromthe f100g plane to the f111g plane has directly been observed at a atomic level for all Au nanofilms. However even for the thinnest L2 nanofilm, the surface stress can't induce such surface reconstruction until temperature is up to 500 K, while similar surface reconstruction induced by surface stress can be observed at much lower temperature for the Au nanowire due to its higher surface-to-volume ratios compared to the Au nanofilm. In addition, our simulation results show that the thinnest Au nanofilm with two atomic layers can be broken into independent one-dimensional nanowires when the temperature reaches a certain value.

Guo-bing Zhou, Zhen Yang, Fang-jia Fu, Na Hu, Xiang-shu Chen, Duan-jian Tao. Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 623-629. doi: 10.1063/1674-0068/28/cjcp1502011
Citation: Guo-bing Zhou, Zhen Yang, Fang-jia Fu, Na Hu, Xiang-shu Chen, Duan-jian Tao. Melting Mechanism and Structure Evolution of Au Nanofilms Explored by Molecular Dynamics Simulations[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 623-629. doi: 10.1063/1674-0068/28/cjcp1502011

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