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

ITR-(ASE)-(sim)：多组分纳米结构的制造和操作的真实尺寸原子模拟

• 批准号: 0426870
• 负责人: Simon Phillpot
• 金额: $ 117万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0426870&HistoricalAwards=false
• 关键词: ITR; ASE; sim; Life; Size

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. ***

该奖项由材料研究和化学部门资助，并根据信息技术研究招标NSF-04-012提交给材料研究部门的提案。该奖项涵盖的研究活动属于国家优先领域，“科学与工程的进步”和技术重点领域，“计算建模或模拟研究的创新”。“这个奖项支持计算研究开发原子模拟方法，用于并行计算机模拟由多种化学物质组成的纳米结构。该奖项还支持从高中到研究生水平的教育和课程开发。PI计划开发和传播一个灵活而强大的计算框架，用于对化学上不同的材料共存并共同发挥作用的结构进行原子级模拟。该框架将可扩展到非常大的系统，并将在并行计算环境中实施。PI将整合原子级模拟中的三个重要发展：（i）可变电荷方法，允许自洽地确定离子的电荷状态，（ii）虚构的动力学，应用于电荷状态的演变，以及（iii）用于计算库仑和的真实空间，计算速度非常快的方法。该框架将允许模拟5000万至3亿原子大小范围内的系统，这是实验上可实现的纳米结构尺寸。这种模拟工具将被用来解决与这些结构的生产，在纳米结构中的限制效应，和在纳米级域的自组织的沉积过程相关的基本问题。 PI将模拟制造的设备，其中的氧化物铁电体（Ba，Sr）TiO 3是外延生长在Si上; PI也将阐明铁电体和各种电极材料之间的界面的结构。PI还计划解决与Pb（Zr，Ti）O3基薄膜和纳米结构中的畴结构组织和畴动力学相关的基本问题。 这些模拟将回答与通过物理和化学沉积处理的化学相关的基本问题，以及温度，应变，微观结构和限制效应对纳米结构中畴组织的影响。每一项模拟工作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）通过大学参与和培训来自代表性不足群体的高中生佛罗里达学生科学培训计划，（iii）开发和扩展由PI教授的课程，以及（iv）通过PI开发的网站，通过通用效用晶格计划（GULP）和普渡大学NSF资助的计算纳米技术网络传播结果和教育材料。该奖项由材料研究和化学部门资助，并根据信息技术研究招标NSF-04-012提交给材料研究部门的提案而获得。该奖项涵盖的研究活动属于国家优先领域，“科学与工程的进步”和技术重点领域，“计算建模或模拟研究的创新”。“这个奖项支持计算研究开发原子模拟方法，用于并行计算机模拟由多种化学物质组成的纳米结构。该奖项还支持从高中到研究生水平的教育和课程开发。在单一功能结构中包含金属、离子材料和共价半导体的化学复杂材料结构越来越常见。不同材料的集成正在推动重要的新技术，从国防和国土安全应用的智能化学和生物传感器，到氢经济的燃料电池，再到微电子和微机电系统（MEMS）。与此同时，特征尺寸正在迅速减小;国际半导体技术路线图要求到2011年达到50纳米（约500万个原子）。实验装置的建造规模仍然比原子尺度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不断增长，完全在原子水平上对纳米级器件进行建模变得可行。PI将为并行计算机开发一个强大的计算框架，以模拟可用于实验的纳米结构。 研究员将利用这个模拟工具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的群体的成员，（ii）通过佛罗里达大学学生科学培训计划，让来自代表性不足群体的高中生参与进来，并对他们进行培训;（iii）开发和扩大由PI教授的课程，以及（iv）通过PI开发的网站，通过通用效用晶格计划（GULP）和普渡大学NSF资助的计算纳米技术网络传播结果和教育材料。***