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Structural properties and diffusion processes of the Cu_3Au (001) surface

机译：Cu_3Au（001）表面的结构性质和扩散过程

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摘要

The surface relaxation and surface energy of both the mixed AuCu and pure Cu terminated Cu_3Au (001) surfaces are simulated and calculated by using the modified analytical embedded-atom method. We find that the mixed AuCu termination is energetically preferred over the pure Cu termination thereby the mono-vacancy diffusion is also investigated in the topmost few layers of the mixed AuCu terminated Cu_3Au (001) surface. In the mixed AuCu terminated surface the relaxed Au atoms are raised above Cu atoms for 0.13 A in the topmost layer. All the surface atoms displace outwards, this effect occurs in the first three layers and changes the first two inter-layer spacing. For mono-vacancy migration in the first layer, the migration energies of Au and Cu mono-vacancy via two-type in-plane displace: the nearest neighbor jump (NNJ) and the second nearest neighbor jump (2NNJ), are calculated and the results show that the NNJ requires a much lower energy than 2NNJ. For the evolution of the energy requirements for successive nearest neighbor jumps (SNNJ) along three different paths: circularity, zigzag and beeline, we find that the circularity path is preferred over the other two paths due to its minimum energy barriers and final energies. In the second layer, the NN jumps in intra- and inter-layer of the Cu mono-vacancy are investigated. The calculated energy barriers and final energies show that the vacancy prefer jump up to a proximate Cu site. This replacement between the Cu vacancy in the second layer and Cu atom in the first layer is remunerative for the Au atoms enrichment in the topmost layer.
机译：通过使用改进的分析嵌入原子方法，模拟并计算了混合的AuCu和纯Cu终止的Cu_3Au（001）表面的表面弛豫和表面能。我们发现，混合型AuCu终端在能量上优于纯Cu终端，因此在混合AuCu终端的Cu_3Au（001）表面的最顶层中也研究了单空位扩散。在混合的AuCu封端的表面中，最顶层的弛豫Au原子升高到Cu原子上方0.13A。所有表面原子都向外移位，此效应发生在前三层中，并更改前两层之间的间距。对于第一层的单空位迁移，通过两种类型的平面内位移：最近邻跳（NNJ）和第二近邻跳（2NNJ）计算Au和Cu单空位的迁移能，并且结果表明，NNJ比2NNJ所需的能量低得多。对于沿三个不同路径（圆度，锯齿形和直线）的连续最近邻居跳跃（SNNJ）的能量需求的演变，我们发现圆度路径比其他两个路径更可取，因为它具有最小的能垒和最终能量。在第二层中，研究了铜单空位的层内和层间的NN跳跃。计算出的能垒和最终能量表明，空位倾向于跃升至最接近的铜位。第二层中的铜空位和第一层中的铜原子之间的这种交换对于最顶层中的Au原子富集是有益的。

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  • 来源
    《Applied Surface Science》 |2010年第23期|P.7083-7087|共5页
  • 作者

    Fang Wang; Jian-Min Zhang; Yan Zhang; Vincent Ji;

  • 作者单位

    College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China Department of Physics and Electronic Engineering, Weinan Teachers University, Weinan 714000, Shaanxi, PR China;

    rnCollege of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;

    rnICMMO/LEMHE UMR CNRS 8182, Universite Paris-Sud 11, 91405 Orsay Cedex, France;

    rnICMMO/LEMHE UMR CNRS 8182, Universite Paris-Sud 11, 91405 Orsay Cedex, France;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    Cu_3Au; surface relaxation; surface diffusion; MAEAM;

    机译：Cu_3Au;表面松弛表面扩散E;

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