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Kinetic Monte Carlo simulations of strain-induced nanopatterning on hexagonal surfaces

机译:六边形表面应变型纳米砖的动力学蒙特卡罗模拟

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Guided self-assembly of periodic arrays of quantum dots has recently emerged as an important research field not only to reduce component size and manufacturing cost but also to explore and apply quantum mechanical effects in novel nanodevices. The intention of this kinetic Monte Carlo (KMC) simulation study is to investigate self-organized nanopatterning on hexagonal surfaces for relaxed periodic surface strain fields applied to Pt(111) epitaxy. The KMC model is a full diffusion bond-counting model including nearest neighbor as well as second-nearest neighbor interactions with an event catalogue consisting of 8989 events modeling the effect of the biaxial surface strain field. The strain dependence of the fcc site and the saddle point for a Pt adatom migrating on top of the Pt(111) surface is calculated using the embedded atom method. Both the valley and the saddle point energies show an excellent linear dependence on the strain. These results are applied in the KMC model. The surface strain in this study is caused by a hexagonal network of dislocations at the interface between the substrate and a mismatched epitaxial layer. How the selforganization of deposited atoms is influenced by the surface strain will be addressed.
机译:最近的Quantum Dots阵列的引导自组装是一个重要的研究领域,不仅可以降低组件尺寸和制造成本,还可以在新颖的纳米纳米模型中探索和应用量子力学效果。这种动力学蒙特卡罗(KMC)仿真研究的目的是在六边形表面上探讨自组织的纳米透射率,用于施加到Pt(111)外延的宽松周期性表面应变场。 KMC模型是一个完整的扩散键计数模型,包括最近的邻居以及与由8989个事件组成的事件目录,包括建模双轴表面应变场的效果的事件目录。使用嵌入的原子方法计算FCC位点和用于PT Adatom的PT Adatom的鞍点的应变依赖性。山谷和鞍点能量都显示出对菌株的优异线性依赖性。这些结果应用于KMC模型。该研究中的表面应变是由基板和错配的外延层之间的界面处的六边形网状脱位引起的。如何解决沉积原子的自治是如何解决的。

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