Collaborative Research: Joint utilization of experimental and theoretical information: a new paradigm for modeling complex materials

协作研究：实验和理论信息的联合利用：复杂材料建模的新范式

• 批准号: 1506836
• 负责人: David Drabold
• 金额: $ 19.8万
• 依托单位: Ohio University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-01-15 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1506836&HistoricalAwards=false
• 关键词: Collaborative; Research; Joint; utilization; experimental

NONTECHNICAL SUMMARYThis award is made on a collaborative proposal and supports computational and theoretical research and education on novel complex materials for which the arrangement of atoms cannot be described by regular spatially periodic patterns typical of a crystalline material. These non-crystalline materials have complicated atomic-scale structures and are part of everyday life. They are important for the development of new devices, corrosion-resistant coatings, artificial bone, and other advanced materials. Conventional computational modeling approaches involve a simulation process that leads to a computer model which is then compared to experiment. In contrast, the research team aims to build known experimental or other information into the process of the simulation itself through a new approach with a basis in information theory. The research contributes new methods and computational tools for materials modeling and the discovery of new materials.This project includes a science, technology, engineering, and mathematics outreach program focused on the southern Mississippi region. It involves the participation of minority students at the high school and college level, and the development of a tutorial program for gifted undergraduates at the University of Southern Mississippi. The program will build on the experiences of the entire team. This award also contributes to the development of a computational materials program with a focus on complex materials. The PIs aim to create a broader collaborative program on materials computation that builds on the strengths of neighboring universities and serves the southern Mississippi region. The research will involve international collaborations with the University of Cambridge, and provide international research experience to students supported under the award.TECHNICAL SUMMARYThis award is made on a collaborative proposal and supports theoretical research and computational modeling of complex amorphous materials and educational outreach. The research team aims to develop a new approach to the modeling of complex non-crystalline materials that incorporates experimental information through an appropriate total-energy functional that jointly satisfies both theory and experimental data. The determination of structure of complex amorphous solids is posed as an inverse or hybrid problem. The problem is mapped onto a multi-objective non-convex optimization program. The team will utilize recently developed bio-inspired global optimization techniques to address the problem. An integration of theory and experiments will be achieved by developing a mathematical framework to enable the search for structural solutions in an augmented solution space consisting of a direct product of the configurational space of a suitable total-energy functional and the solution space spanned by a set of input experimental data. The resulting experimentally constrained molecular/atomic relaxation approach will be applied to several problems in amorphous materials ranging from superionic conduction in solid glassy-electrolytes and modeling large-scale inhomogeneities in amorphous solids to the structural and dynamical properties of few representative metallic and bulk metallic glasses at the intermediate length scale. In particular, the superionic conduction in solid glassy-oxides will be reviewed in light of the new hybrid models by incorporating structural information at the intermediate length scale from experiments, which is of direct significance in developing durable solid-state batteries, smart sensors, and portable, fuel cells.This project includes a science, technology, engineering, and mathematics outreach program focused on the southern Mississippi region. It involves the participation of minority students at the high school and college level, and the development of a tutorial program for gifted undergraduates at the University of Southern Mississippi. The program will build on the experiences of the entire team. This award also contributes to the development of a computational materials program with a focus on complex materials. The PIs aim to create a broader collaborative program on materials computation that builds on the strengths of neighboring universities and serves the southern Mississippi region. The research will involve international collaborations with the University of Cambridge, and provide international research experience to students supported under the award.

非技术摘要该奖项是根据一项合作提案颁发的，旨在支持新型复杂材料的计算和理论研究及教育，这些材料的原子排列无法通过晶体材料典型的规则空间周期模式来描述。这些非晶体材料具有复杂的原子级结构，是日常生活的一部分。 它们对于新设备、耐腐蚀涂层、人造骨和其他先进材料的开发非常重要。 传统的计算建模方法涉及模拟过程，该过程产生计算机模型，然后与实验进行比较。相比之下，研究团队的目标是通过一种以信息论为基础的新方法，将已知的实验或其他信息构建到模拟本身的过程中。该研究为材料建模和新材料的发现提供了新的方法和计算工具。该项目包括一个专注于密西西比州南部地区的科学、技术、工程和数学推广计划。它涉及高中和大学阶段少数族裔学生的参与，以及为南密西西比大学天才本科生制定辅导计划。该计划将建立在整个团队的经验之上。该奖项还有助于开发以复杂材料为重点的计算材料项目。 PI 的目标是创建一个更广泛的材料计算合作项目，该项目依托邻近大学的优势，为密西西比州南部地区服务。该研究将涉及与剑桥大学的国际合作，并为该奖项支持的学生提供国际研究经验。技术摘要该奖项是根据一项合作提案设立的，支持复杂非晶材料的理论研究和计算建模以及教育推广。研究小组的目标是开发一种复杂非晶材料建模的新方法，该方法通过同时满足理论和实验数据的适当的总能量泛函结合实验信息。 复杂无定形固体结构的测定被提出为逆问题或混合问题。该问题被映射到多目标非凸优化程序上。该团队将利用最近开发的仿生全局优化技术来解决该问题。理论和实验的结合将通过开发一个数学框架来实现，该框架能够在增强解空间中搜索结构解，该增强解空间由合适的总能量泛函的构型空间和一组输入实验数据跨越的解空间的直积组成。由此产生的实验约束分子/原子弛豫方法将应用于非晶材料中的几个问题，从固体玻璃电解质中的超离子传导和非晶固体中大规模不均匀性的建模，到少数代表性金属和块体金属玻璃在中等长度尺度上的结构和动力学特性。特别是，将根据新的混合模型，通过结合实验中的中等长度尺度的结构信息来审查固体玻璃氧化物中的超离子传导，这对于开发耐用固态电池、智能传感器和便携式燃料电池具有直接意义。该项目包括一个专注于密西西比州南部地区的科学、技术、工程和数学推广计划。它涉及高中和大学阶段少数族裔学生的参与，以及为南密西西比大学天才本科生制定辅导计划。该计划将建立在整个团队的经验之上。该奖项还有助于开发以复杂材料为重点的计算材料项目。 PI 的目标是创建一个更广泛的材料计算合作项目，该项目依托邻近大学的优势，为密西西比州南部地区服务。该研究将涉及与剑桥大学的国际合作，并为该奖项支持的学生提供国际研究经验。