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首页> 外文会议>Symposium on Modeling and Numerical Simulation of Materials Behavior and Evolution, Apr 2-5, 2002, San Francisco, California >Kinetic Monte Carlo Simulations of Strain-Induced Nanopatterning on Hexagonal Surfaces
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Kinetic Monte Carlo Simulations of Strain-Induced Nanopatterning on Hexagonal Surfaces

机译：六角形表面应变诱导纳米构图的动力学蒙特卡洛模拟

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摘要

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 fee 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：量子点的周期性阵列的引导自组装近来已经成为重要的研究领域，不仅是为了减小部件尺寸和制造成本，而且是在新型纳米器件中探索和应用量子力学效应。这项动力学蒙特卡洛（KMC）模拟研究的目的是研究六角形表面上的自组织纳米图案，以用于应用于Pt（111）外延的弛豫周期性表面应变场。 KMC模型是一个完整的扩散键计数模型，其中包括最近的事件以及第二近邻的相互作用，其事件目录由8989个事件组成，这些事件对双轴表面应变场的影响进行了建模。使用嵌入原子方法计算在Pt（111）表面顶部迁移的Pt吸附原子的电荷位点和鞍点的应变依赖性。谷点能量和鞍点能量都显示出对应变的极好的线性依赖性。这些结果将应用于KMC模型。在这项研究中，表面应变是由位于衬底和不匹配的外延层之间的界面上的位错的六边形网络引起的。将解决表面应变如何影响沉积原子的自组织。

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