KDI: Simulation and Modeling of Organic and Inorganic Non-crystalline Semiconductors

9980100个奖项这是由DMR和CTS管理的KDI计划下的一个奖项。PI试图描述相变过程中的结构和动力学顺序。这种有序可以在晶体材料的完美有序和几乎完全不存在非晶相的长程有序之间的连续体上进行。代表一个系统的总动力秩序所需的大维度将被简化为一小组参数，以定义相之间转换的可能性。将提供定义一组顺序参数的统一模型，这些参数可应用于具有不同级别顺序的材料；将尝试在相之间区分90%以上的准确性。试验台材料既有有机的(小而硬的噻吩类化合物，非常适合与模拟研究进行比较)，也有无机的(硅的各种形态)。为了准确地对这些进行建模，并进行研究顺序转换所需的大规模动态模拟，需要开发一种新的量子力学算法，以便至少以当前紧束缚方法的速度和精度进行计算。PI建议基于Harris泛函开发这样的量子力学算法，并计划结合Voter的超动态技术来增加可访问的模拟时间。逆蒙特卡罗技术也将被用来开发一种方案，用于创建具有选定有序程度的系统。使用这套可以描述从纳米到宏观长度尺度的过程的链接模拟工具，PI将建立这些材料模型在工艺条件(热循环、成核点、等离子体增强的前体等)下的相互关系和相变概率。所提出的模拟方法将在固化的界面结构上进行测试，检查和理解分子结构和原子间势能的作用。将开发连接加工条件和复杂材料中所产生的结构的定量联系。在给定已知顺序的亚稳起点的情况下，固体的最终结构是可预测或可控制的临界点。%这是由DMR和CTS管理的KDI计划颁发的奖项。拟议的工作构成了新的计算挑战。注意到在材料中定制局部和远程结构有序的能力具有巨大的技术效用，PI试图开发大规模的数值模拟技术，用于提供对这些材料中的结构有序和加工的基本描述。这项工作将与具有商业价值的模型系统的实验相结合。这项工作将有助于有机光电子学领域，创造具有可控性能的聚合物，模拟硅的低温加工、生物传感器的集成和堆叠的3D组件。这将导致生物传感器的有机和无机系统的耦合。

9980100ClancyThis is an award under the KDI initiative that is managed by DMR and CTS. The PIs seek to describe structural and dynamical order during a phase transformation. This order can range over the continuum between perfect order of a crystalline material and the nearly total absence of long-range order of the amorphous phase. The large dimensionality needed to represent the total dynamical order of a system will be reduced to a small set of parameters to define the possibility of a transformation between phases. Unified models will be provided which define a set of order parameters that can be applied to materials with various levels of order; an accuracy of distinction between phases of more than 90% will be attempted. Test bed materials are both organic (small rigid thiophenes that are ideal for comparison to simulation studies) and inorganic (various morphological forms of silicon). To model these accurately and to make large-scale dynamical simulations needed to study order transformations, a new quantum mechanical algorithm will need to be developed to allow calculations with at least the speed and accuracy of current tight-binding methods. The PIs propose to develop such a quantum mechanical algorithm based on the Harris functional and plan to incorporate Voter's hyperdynamic techniques to increase accessible simulation times. Reverse Monte Carlo techniques will also be used to develop a scheme for creating systems with a chosen extent of order. Using this suite of linked simulation tools that can describe processes from nanoscopic to macroscopic length scales, the PIs will establish co-relation and phase transformation probability of these material models subject to processing conditions (thermal cycles, nucleation sites, plasma-enhanced precursors, etc.) The proposed simulation methodology will be tested on a solidifying interface structure, examining and understanding the roles of molecular architecture and inter-atomic potentials. Quantitative links will be developed that connect processing conditions and the resulting structure in complex materials. The critical point at which the final structure of the solid is predictable or controllable given a metastable starting point of known order. %%%This is an award under the KDI initiative that is managed by DMR and CTS. The proposed work constitutes a new computational challenge. Observing that the ability to tailor local and long-range structural order in materials is of great technological utility, the PIs seek to develop large-scale numerical simulation techniques that would be used to provide a fundamental description of structural order and processing in these materials. Work will be performed in conjunction with experiments on model systems of commercial interest. This work will contribute to the field of organic optoelectronics, creating polymers with controlled properties, in modeling the low-temperature processing of silicon, the integration of biosensors, and stacked 3D components. It will lead to a coupling of organic and inorganic systems for biosensors.***