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

9980100 clancy这是由DMR和CTS管理的KDI倡议下的一个奖项。pi试图描述相变过程中的结构和动态顺序。这种秩序可以在晶体材料的完美秩序和非晶相的几乎完全没有长程秩序之间的连续体范围内。表示系统的总动态顺序所需的大维度将被简化为一组小参数，以定义相位之间转换的可能性。将提供统一的模型，该模型定义了一组可应用于具有不同顺序级别的材料的顺序参数；将尝试在相位之间的区分准确度达到90%以上。试验台材料是有机的（小型刚性噻吩，非常适合与模拟研究进行比较）和无机的（硅的各种形态）。为了准确地建立这些模型，并进行研究顺序变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，以使计算至少具有当前紧密结合方法的速度和准确性。pi建议基于Harris函数开发这样一种量子力学算法，并计划结合Voter的超动力技术来增加可访问的模拟时间。反向蒙特卡罗技术还将用于开发一种方案，用于创建具有选定程度的顺序的系统。使用这套可以描述从纳米到宏观长度尺度过程的链接模拟工具，pi将建立这些材料模型在加工条件（热循环，成核位置，等离子体增强前体等）下的相互关系和相变概率。提出的模拟方法将在固化界面结构上进行测试，检查和理解分子结构和原子间电位的作用。将开发定量链接，连接复杂材料的加工条件和最终结构。给定已知顺序的亚稳态起始点，在该点上固体的最终结构是可预测或可控的。这是KDI倡议下的一项合同，由DMR和CTS管理。提出的工作构成了一个新的计算挑战。观察到在材料中定制局部和远程结构顺序的能力具有巨大的技术效用，pi寻求开发大规模的数值模拟技术，用于提供这些材料的结构顺序和加工的基本描述。这项工作将与具有商业利益的模型系统实验一起进行。这项工作将有助于有机光电子学领域，创造具有控制性能的聚合物，模拟硅的低温加工，生物传感器的集成和堆叠3D组件。它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.***