FRG: Collaborative Research: Modeling and Computation of Crystalline Nanostructures

FRG：合作研究：晶体纳米结构的建模和计算

• 批准号: 1312814
• 负责人: Vivek Shenoy
• 金额: $ 25.79万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-08-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1312814&HistoricalAwards=false
• 关键词: FRG; Collaborative; Research; Modeling; Computation

This project is aimed at advancing the state of the art for simulating nanocrystalline materials. A common technique to manufacture such materials is depositing a monocrystalline film on a monocrystalline substrate of a different composition (heteroepitaxy); in the process elastic interactions are very important. The project will develop highly efficient computational tools by combining continuum mechanics to handle long-range elastic interactions with kinetic Monte Carlo (KMC) simulations that can accurately describe transport kinetics at the atomic level. The methods developed will be broadly applicable, but the immediate focus is on quantum dot nano-structures. Three different approaches will be used to accomplish this task. One of these will use KMC to deduce various parameters used in continuum models. Another approach will be based on a new formulation of KMC which can be shown, using statistical mechanics, to be connected with the chemical potential. This will allow a fairly seamless connection between our KMC formulation and continuum mechanics. We can exploit this connection to use KMC on small, well separated regions and then combine these regions together using macroscopic variables, such as atomic flux and elastic displacement fields. Another approach is to perform KMC everywhere but using coarse-grained continuum fields that are updated on a macroscopic time scale.Nanocrystalline materials have shown great promise for many applications such as solid state lasers, memory devices, and photovoltaic cells. It is anticipated that the modeling and computation methods developed in this research will pave the way for performing device level simulations and provide valuable guidance in the interpretation of experimental measurements for strained alloy systems. Our group has close ties with experimental groups based in the semiconductor industry and academia, which will allow us to assess our modeling progress.

该项目旨在推进模拟纳米晶体材料的最先进技术。制造此类材料的常用技术是在不同成分的单晶衬底上沉积单晶薄膜（异质外延）；在此过程中，弹性相互作用非常重要。该项目将开发高效的计算工具，将连续介质力学与动力学蒙特卡罗（KMC）模拟相结合来处理长程弹性相互作用，从而可以准确地描述原子水平上的输运动力学。 开发的方法将广泛适用，但当前的焦点是量子点纳米结构。将使用三种不同的方法来完成此任务。其中之一将使用 KMC 来推导连续介质模型中使用的各种参数。 另一种方法将基于 KMC 的新配方，可以使用统计力学证明其与化学势相关。这将允许我们的 KMC 公式和连续介质力学之间相当无缝的连接。我们可以利用这种联系，在小的、分离良好的区域上使用 KMC，然后使用宏观变量（例如原子通量和弹性位移场）将这些区域组合在一起。另一种方法是在任何地方执行 KMC，但使用在宏观时间尺度上更新的粗粒连续场。纳米晶材料在固态激光器、存储器件和光伏电池等许多应用中显示出了巨大的前景。预计本研究中开发的建模和计算方法将为执行器件级模拟铺平道路，并为应变合金系统实验测量的解释提供有价值的指导。我们的小组与半导体行业和学术界的实验小组有着密切的联系，这将使我们能够评估我们的建模进展。