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Effect of misfit dislocation on surface diffusion

机译:错位错位对表面扩散的影响

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We apply molecular dynamics and molecular static methods to study the effect of misfit dislocations on adatom diffusion in close proximity to the dislocation core in heteroepitaxial systems, using many-body interaction potentials. Our system consists of several layers (three-seven) of Cu on top of a Ni(111) substrate. The misfit dislocations are created with the core located at the interface between the Cu film and the Ni substrate, using the repulsive biased potential method described earlier. We find that presence of the defect under the surface strongly affects the adatom trajectory, creating anisotropy in atomic diffusion, independent of the thickness of the Cu film. We also calculate the potential energy surface available to the adatom and compare the energy barriers for adatom diffusion in the proximity of the core region and on the defect-free surface.
机译:我们使用分子动力学和分子静态方法,利用多体相互作用势研究错配位错对异质外延系统中位错核心附近的原子扩散的影响。我们的系统由位于Ni(111)衬底顶部的几层(三到七层)Cu组成。使用前面描述的排斥性偏置电势方法,芯位于Cu膜和Ni衬底之间的界面处,会产生错配位错。我们发现表面下缺陷的存在强烈影响吸附原子的轨迹,在原子扩散中产生各向异性,而与铜膜的厚度无关。我们还计算了可用于吸附原子的势能表面,并比较了吸附原子在核心区域附近和无缺陷表面上扩散的能垒。

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