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

该奖项是基于一项合作提案，并支持对新型复杂材料的计算和理论研究和教育，这些材料的原子排列不能用典型晶体材料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尺度结构，是日常生活的一部分。它们对于新设备、耐腐蚀涂层、人工骨和其他先进材料的开发非常重要。传统的计算建模方法包括一个模拟过程，导致计算机模型，然后与实验进行比较。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。该项目包括一个科学、技术、工程和数学推广项目，重点关注密西西比南部地区。它涉及到高中和大学阶段少数民族学生的参与，以及南密西西比大学（University of Southern Mississippi）为有天赋的本科生制定的辅导计划。该项目将以整个团队的经验为基础。该奖项还促进了以复杂材料为重点的计算材料项目的发展。pi的目标是在材料计算方面建立一个更广泛的合作项目，以邻近大学的优势为基础，为密西西比南部地区服务。该研究将涉及与剑桥大学的国际合作，并为获得该奖项支持的学生提供国际研究经验。该奖项是基于一项合作提案，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新的方法来模拟复杂的非晶体材料，通过适当的总能量函数来结合实验信息，共同满足理论和实验数据。复杂非晶固体结构的确定是一个逆问题或杂化问题。将该问题映射到一个多目标非凸优化规划中。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通过开发一个数学框架来实现，以便在一个由合适的全能量泛函的构型空间和一组输入实验数据所跨越的解空间的直接乘积组成的增广解空间中搜索结构解。由此产生的实验约束分子/原子弛豫方法将应用于非晶态材料的几个问题，从固体玻璃电解质中的超离子传导和非晶态固体中大规模非均匀性的建模，到几种具有代表性的金属和大块金属玻璃在中长度尺度上的结构和动力学特性。特别是，结合实验中获得的中长度尺度的结构信息，将在新的混合模型的基础上对固体玻璃氧化物中的超离子传导进行综述，这对开发耐用固态电池、智能传感器和便携式燃料电池具有直接意义。该项目包括一个科学、技术、工程和数学推广项目，重点关注密西西比南部地区。它涉及到高中和大学阶段少数民族学生的参与，以及南密西西比大学（University of Southern Mississippi）为有天赋的本科生制定的辅导计划。该项目将以整个团队的经验为基础。该奖项还促进了以复杂材料为重点的计算材料项目的发展。pi的目标是在材料计算方面建立一个更广泛的合作项目，以邻近大学的优势为基础，为密西西比南部地区服务。该研究将涉及与剑桥大学的国际合作，并为获得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.