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Molecular dynamics study of a Ni/Cu(001) interface

机译:Ni / Cu(001)界面的分子动力学研究

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The Ni/Cu(001) metallic interface shows interesting magnetic properties due to the lattice misfit. Its components exhibit a misfit of 2.6 percent in their lattice parameters. Hence, the growing thin film-substrate interface is strained. We are interested exclusively in the solid phase formation effects; therefore, the growth kinetics effects will be avoided. This work is focused on the analysis of atomic distances and deformations in this system and on the calculation of the interface energy. It is shown how the stabilization on an atomic scale of different Ni nanocrystals set down on top of a large enough Cu(00l) crystal is achieved. The adjustment between the lattice parameters of the Ni clusters on the Cu substrate is analysed. Specially, changes in the atomic distances at the interface are quantified. The main result is that the anisotropy of the structural matching causes a cubic lattice to become a tetragonal one. In addition, we carry out the energetic analysis of this interface.
机译:由于晶格失配,Ni / Cu(001)金属界面显示出令人感兴趣的磁性。其组件的晶格参数显示不匹配2.6%。因此,生长的薄膜-衬底界面应变。我们只对固相形成效应感兴趣;因此,将避免生长动力学效应。这项工作的重点是分析该系统中的原子距离和形变以及界面能的计算。它显示了如何在足够大的Cu(00l)晶体上实现不同Ni纳米晶体在原子尺度上的稳定化。分析了Cu衬底上Ni团簇的晶格参数之间的调整。特别地,对界面处原子距离的变化进行量化。主要结果是结构匹配的各向异性导致立方晶格变成四方晶格。另外,我们对该接口进行了能量分析。

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