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

非技术性总结该奖项是在一个合作的建议，并支持计算和理论研究和教育的新的复杂材料，原子的排列不能被描述的规则空间周期性模式典型的晶体材料。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，该过程导致计算机模型，然后将其与实验进行比较。相比之下，研究小组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过程中。该研究为材料建模和新材料的发现提供了新方法和计算工具。该项目包括一个以密西西比南部地区为重点的科学、技术、工程和数学外展计划。它涉及高中和大学一级少数民族学生的参与，以及为南密西西比大学有天赋的本科生制定辅导计划。该计划将建立在整个团队的经验。该奖项还有助于开发以复杂材料为重点的计算材料计划。PI旨在创建一个更广泛的材料计算合作计划，该计划建立在邻近大学的优势基础上，并为南部密西西比地区提供服务。该研究将涉及与剑桥大学的国际合作，并提供国际研究经验的学生在该奖项下支持。技术总结该奖项是在一个合作的建议，并支持理论研究和计算建模的复杂非晶材料和教育推广。该研究小组的目标是开发一种新的方法来建模复杂的非晶体材料，通过适当的总能量泛函结合实验信息，共同满足理论和实验数据。 复杂非晶态固体结构的确定是一个逆问题或混合问题。该问题被映射到一个多目标非凸优化程序。该团队将利用最近开发的生物启发的全局优化技术来解决这个问题。理论和实验的整合将实现通过开发一个数学框架，使搜索结构的解决方案，在一个增广的解决方案空间组成的一个直接产品的配置空间的一个合适的总能量功能和解决方案空间跨越一组输入的实验数据。由此产生的实验约束的分子/原子弛豫方法将被应用到几个问题，在非晶材料，从超离子传导固体玻璃电解质和建模大规模的非均匀性在非晶固体的结构和动力学性质的几个代表性的金属和大块金属玻璃在中间长度尺度。特别是，在固体玻璃氧化物的超离子导电将审查在新的混合模型，通过纳入结构信息，在中间长度尺度的实验，这是直接意义上的开发耐用的固态电池，智能传感器，便携式燃料电池。该项目包括一个科学，技术，工程和数学的推广计划集中在南部密西西比地区。它涉及高中和大学一级少数民族学生的参与，以及为南密西西比大学有天赋的本科生制定辅导计划。该计划将建立在整个团队的经验。该奖项还有助于开发以复杂材料为重点的计算材料计划。PI旨在创建一个更广泛的材料计算合作计划，该计划建立在邻近大学的优势基础上，并为南部密西西比地区提供服务。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。

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.