CAREER: Structure and Electronic Anomalies of Vitreous Matter

材料的电子结构，包括电子能量和波函数，决定了它的电子和光学性质。反过来，这些特性对能量转换、运输和存储、可再生能源生产、信息处理和存储、催化、光学器件以及许多其他领域都有着重要的影响。即使已知材料中的原子位置，检查电子结构也是困难的，因为需要同时求解许多强相互作用的电子的动力学。无定形材料，如窗户玻璃，对化学家构成了更大的挑战，因为很难通过对周期性晶体有效的技术（如x射线衍射）来确定它们的结构。非晶材料，特别是那些由液体熔体快速冷却制成的非晶材料，由于其低制造成本和许多在周期性晶体中没有的独特性质而在应用中很重要。例如，含有第5族和第6族元素的合金，如锑和碲，目前用于制造光驱，是下一代计算机存储器的主要候选材料。另一个重要的例子是粘性离子液体，它被用来制造电池。该项目旨在追踪玻璃体（即玻璃状）固体的独特光电异常的起源，以及玻璃跃迁之上的原子运动，令人惊讶的是，这种运动受到非常严格的统计规则的约束。该项目专注于玻璃过渡之上的粘性液体的动力学，这将被映射到在固定晶格上定义的看似不同的模型系统上。通过将这些模型的参数与特定物质的特性联系起来，期望玻璃固体的微观描述，从而使结构和电子特性自一致地出现。解决非晶材料的电子结构这一重要问题的方法是化学、物理和材料科学的结合。这些因素结合起来，为参与的学生和研究人员创造了一个独特的多学科研究环境，并与高中生交流粘性液体和非晶态材料的迷人特性。考虑到休斯顿大学和大休斯顿地区的种族多样性，这项研究提高了代表性不足群体的教育机会，并促进了他们参与高级研究。当地作家和电台名人正在合作宣传这个项目所产生的研究成果的社会效益。除了研究玻璃材料的基本意义之外，其他潜在的好处还包括制造高效计算机存储器、太阳能电池、电池、光纤等的新方法。

The electronic structure of a material, including electronic energies and wavefunctions, determines its electronic and optical properties. In turn, these properties underlie a myriad of important implications for energy conversion, transportation and storage, renewable energy production, information processing and storage, catalysis, optical devices, and many others. Even if the atomic locations in a material are known, inspection of the electronic structure is difficult because of the need to simultaneously solve for the dynamics of many electrons that are strongly interacting. Amorphous materials, such as window glasses, pose a still greater challenge to the chemist due to the difficulty to determine their structure via techniques that have worked well for periodic crystals, such as X-ray diffraction. Amorphous materials, in particular those made by rapid cooling of a liquid melt, are important in applications due to their low manufacturing costs and numerous unique properties not found in periodic crystals. For example, alloys containing elements from groups 5 and 6, such as antimony and tellurium, are presently used to make optical drives and are the leading candidate for next generation computer memory. Another important example is viscous ionic liquids, which are used to make batteries. The project aims to trace the origin of the unique optoelectronic anomalies of vitreous (i.e., glassy) solids to the atomic motions above the glass transition which, surprisingly, occurs subject to very strict statistical rules. The project focuses on the dynamics of a viscous liquid above the glass transition which is to be mapped onto seemingly different model systems that are defined on a fixed lattice. By connecting the parameters of these models with the properties of specific substances, a microscopic description of glassy solids is expected whereby structure and electronic properties emerge self-consistently. Solutions to the important problem of the electronic structure of amorphous materials lies at the interface of chemistry, physics, and materials science. These factors combine to create a unique multidisciplinary research environment for participating students and researchers, and for communicating to high school students the fascinating properties of viscous liquids and amorphous materials. Considering the ethnic diversity at the University of Houston and in the greater Houston area, the research enhances the educational opportunities of underrepresented groups and promotes their participation in advanced research. Local writers and radio personalities are collaborating to publicize the societal benefits of the research resulting from this project. In addition to the fundamental significance of the research on vitreous materials, other potential benefits include new ways to manufacture efficient computer memory, solar cells, batteries, optical fibers, and many others.