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Computational study of stripe alloy formation on stepped surfaces

机译：台阶表面条形合金形成的计算研究

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摘要

The present study deals with two-dimensional (2D) surface alloy formation on stepped crystal surfaces. In specific temperature range, the high diffusion barrier for direct atomic exchange between adsorbed layer and substrate, completely block 2D intermixing on smooth, step-free surface domains. Hence, in a given energy gap the diffusion takes place exclusively via step terrace mechanism. In such systems, the dynamic competition between energy gain by mixing and substrate strain energy results in diffusion scenario where adsorbed atoms form alloyed stripes in the vicinity of terrace edges. The stripe width, L_S, is step-anisotropy dependent and correlates with the relaxation ability of the terraces in specific direction. Atomic terraces having a critical width L_T<3L_S are completely transparent for the adsorbed atoms. This phenomenon, considered as incomplete 2D alloying, opens up a way various surface pattern to be configured at different atomic levels on the crystal surface. Refining important details of diffusion behavior of adsorbed atoms and accounting for the energy barriers at specific atomic sites (smooth domains, terraces, and steps) located on the crystal surface, the presented computational model reveals a classification order of surface alloying: blocked, incomplete, and complete. Being in agreement with experimental findings, the observed stripe alloy formation could be applied to nanoscale surface design in volume-immiscible systems.
机译：本研究涉及在阶梯状晶体表面上二维（2D）表面合金的形成。在特定温度范围内，用于吸附层和基材之间直接原子交换的高扩散势垒完全阻止了2D在光滑，无台阶的表面域上的混合。因此，在给定的能隙中，扩散仅通过阶梯平台机制发生。在这样的系统中，通过混合获得的能量与衬底应变能之间的动态竞争导致了扩散情况，其中吸附的原子在平台边缘附近形成合金条。条带宽度L_S取决于阶跃各向异性，并且与特定方向上阶地的松弛能力相关。临界宽度为L_T <3L_S的原子台阶对吸附的原子完全透明。这种现象被认为是不完全的2D合金化，打开了在晶体表面上以不同原子水平配置各种表面图案的方式。通过细化吸附原子扩散行为的重要细节并解释位于晶体表面上特定原子位点（光滑域，台阶和台阶）上的能垒，该计算模型揭示了表面合金的分类顺序：阻塞，不完全，和完整。与实验结果相一致，观察到的条纹合金的形成可以应用于与体积不混溶的系统中的纳米级表面设计。

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