ITR-(ASE)-(sim): Life-Size Atomistic Simulation of Fabrication and Operation of Multi-Component Nanostructures

该奖项由材料研究部和化学部资助，是根据提交给信息技术研究征集NSF-04-012下的材料研究部的一份提案而颁发的。该奖项所涵盖的研究活动属于国家重点领域“科学与工程进展”和技术重点领域“计算建模或研究中的模拟创新”。该奖项支持为并行计算机开发原子模拟方法的计算研究，以模拟由多种化学物种组成的纳米结构。该奖项还支持从高中到研究生的教育和课程发展。私人投资机构计划开发和传播一个灵活和强大的计算框架，用于原子级模拟结构，在这些结构中，化学上不同的材料共存并一起发挥作用。该框架将可扩展到超大型系统，并将在并行计算环境中实施。PI将整合原子水平模拟中的三个重要发展：(I)允许自洽地确定离子的电荷状态的可变电荷方法，(Ii)应用于电荷状态演变的虚拟动力学，以及(Iii)计算库仑和的实空间、计算非常快速的方法。该框架将允许模拟5000万至3亿原子大小的系统，这些原子大小是实验上可实现的纳米结构大小。这个模拟工具将被用来解决与产生这些结构的沉积过程、纳米结构中的限制效应以及纳米尺度的磁区自组织相关的基本问题。PI将模拟在硅上外延生长氧化物铁电(Ba，Sr)TiO_3的器件的制造过程；PI还将阐明铁电与各种电极材料之间的界面结构。PIS还计划解决与铅(Zr，Ti)O_3基薄膜和纳米结构中的磁区结构的组织和磁区动力学有关的基本问题。这些模拟将回答与通过物理和化学沉积进行加工的化学相关的基本问题，以及温度、应变、微结构和限制效应对纳米结构中域组织的影响。这些模拟工作中的每一个都将与实验同事的工作相协调。拟议工作的更广泛影响包括：(I)博士后助理、研究生和本科生的培训和专业发展，重点是科学和工程领域代表性不足群体的成员；(Ii)通过佛罗里达大学学生科学培训计划，吸引和培训代表性不足群体的高中生；(Iii)开发和扩大由私营部门主管教授的课程；以及(Iv)通过公共事业部门开发的网站，通过普渡大学国家科学基金会资助的计算纳米技术网络，传播成果和教育材料。该奖项由材料研究部和化学部资助，是根据信息技术研究征集NSF-04-012下提交给材料研究部的一份提案而颁发的。该奖项所涵盖的研究活动属于国家重点领域“科学与工程进展”和技术重点领域“计算建模或研究中的模拟创新”。该奖项支持为并行计算机开发原子模拟方法的计算研究，以模拟由多种化学物种组成的纳米结构。该奖项还支持从高中到研究生的教育和课程开发。在单一功能结构中包含金属、离子材料和共价半导体的复杂化学材料结构越来越常见。不同材料的集成正在推动重大的新技术，从用于国防和国土安全应用的智能化学和生物传感器，到用于氢经济的燃料电池，再到微电子和微电子机械系统(MEMS)。与此同时，特征尺寸正在迅速缩小；国际半导体技术路线图要求到2011年达到50纳米(大约500万个原子)。建立实验装置的规模仍然比进行原子规模的计算机模拟的规模大得多，特别是对于由不同材料组成的结构。随着特征尺寸的不断缩小和计算机能力的持续增长，完全在原子水平上对纳米级设备进行建模正变得可行。PI将为并行计算机开发一个强大的计算框架，以模拟可供实验使用的纳米结构。PIS将使用这种模拟工具来研究与纳米结构的生长和结构有关的基本问题。拟议工作的广泛影响包括：(I)博士后助理以及研究生和本科生的培训和专业发展，重点是科学和工程领域代表性不足群体的成员，(Ii)通过佛罗里达大学学生科学培训计划吸引和培训来自代表性不足群体的高中生，(Iii)开发和扩大PIS教授的课程，以及(Iv)通过PIS开发的网站，通过通用实用格子计划(GULP)传播结果和教育材料，以及普渡大学由美国国家科学基金会资助的计算纳米技术网络。***

This award is funded by the Divisions of Materials Research and Chemistry and was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports computational research to develop atomistic simulation methods for parallel computers to simulate nanostructures composed of multiple chemical species. This award also supports education from high school to post graduate level and course development. The PIs plan to develop and disseminate a flexible and robust computational framework for atomic-level simulation of structures in which chemically diverse materials coexist and function together. The framework will be scalable to very large systems and will be implemented in a parallel computing environment. The PIs will integrate three important developments in atomic-level simulation: (i) variable charge methods that allow the charge state of an ion to be determined self-consistently, (ii) fictional dynamics, applied to the evolution of the charge states, and (iii) a real-space, computationally very fast method for calculating Coulombic sums. The framework will allow the simulation of systems in the 50 million - 300 million atom size range, which are experimentally achievable nanostructure sizes. This simulation tool will be used to address fundamental issues associated with the deposition processes by which these structures are produced, confinement effects in nanostructures, and self-organization of domains at the nanoscale. The PIs will simulate the fabrication of devices in which the oxide ferroelectric (Ba, Sr) TiO3 is epitaxially grown on Si; the PIs will also elucidate the structure of the interfaces between the ferroelectric and various electrode materials. The PIs also plan to address fundamental issues associated with the organization of domain structures and with domain dynamics in Pb (Zr, Ti) O3-based thin-films and nanostructures. These simulations will answer fundamental questions associated with the chemistry of processing through physical and chemical deposition, and the effects of temperature, strain, microstructure and confinement effects on domain organization in nanostructures. Each of these simulation efforts will be coordinated with the work of experimental colleagues. Broader impacts of the proposed work include: (i) training and professional development of postdoctoral associates, and graduate and undergraduate students, with an emphasis on members of underrepresented groups in science and engineering, (ii) involving and training high school students from underrepresented groups through the University of Florida Student Science Training Program, (iii) developing and expanding courses taught by the PIs, and (iv) disseminating results and educational materials through websites developed by the PIs, through the General Utility Lattice Program (GULP), and the NSF-funded Network for Computational Nanotechnology at Purdue University. %%%This award is funded by the Divisions of Materials Research and Chemistry and was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports computational research to develop atomistic simulation methods for parallel computers to simulate nanostructures composed of multiple chemical species. This award also supports education from high school to post graduate level and course development.Chemically complex material structures containing metals, ionic materials, and covalent semiconductors within a single functional structure are increasingly common. The integration of dissimilar materials is driving significant new technologies ranging from smart chemical and biological sensors, with defense and homeland security applications, to fuel cells for the hydrogen economy, to microelectronics and microelectromechanical systems (MEMS). Simultaneously, feature sizes are rapidly decreasing; The International Technology Roadmap for Semiconductors calls for 50 nm (roughly 5 million atoms) by 2011. The scales on which experimental devices are built are still much larger than the scales at which atomic-scale computer simulations have been carried out, especially for structures composed of dissimilar materials. As feature sizes continue to shrink and computer power continues to grow, it is becoming feasible to model nanometer-scale devices entirely at the atomic level. The PIs will develop a robust computational framework for parallel computers to simulate nanostructures accessible to experiment. The PIs will use this simulation tool to study fundamental issues related to the growth and structure of nanostructures.Broader impacts of the proposed work include: (i) training and professional development of postdoctoral associates, and graduate and undergraduate students, with an emphasis on members of underrepresented groups in science and engineering, (ii) involving and training high school students from underrepresented groups through the University of Florida Student Science Training Program, (iii) developing and expanding courses taught by the PIs, and (iv) disseminating results and educational materials through websites developed by the PIs, through the General Utility Lattice Program (GULP), and the NSF-funded Network for Computational Nanotechnology at Purdue University. ***