GOALI/Collaborative: Impact of Mixed Network Formers on the Structure and Properties of Oxide Glasses

非技术描述：准确了解玻璃的微观结构对于实现玻璃科学和技术的未来突破至关重要；这一进展受到玻璃固有结构复杂性的阻碍，特别是在具有工业利益的实用多组分玻璃系统中。随着玻璃研究进入新的十年，解决技术挑战需要对玻璃的结构-性能关系以及轻微的成分变化对宏观性能的影响有前所未有的了解。在该项目中，综合实验和理论方法对玻璃的微观物理及其与具有技术重要性的宏观特性的关系建立了全面、统一的观点。这种集成始于原子间势模型的开发，其中实验提供了在参数拟合过程中使用的结构和属性数据。建立可靠且经过验证的潜力，能够设计具有现实加工条件的玻璃组合物，以实现具有技术重要性的新应用。这种综合方法正在极大地改变玻璃研究的路线，并正在开启一种基于计算设计新玻璃成分的新范式，而不仅仅是传统的经验方法。技术描述：实用玻璃是多组分的，通常含有多种玻璃形成氧化物，例如二氧化硅、氧化铝和氧化硼。基本了解混合玻璃形成剂对玻璃结构和性能的影响对于玻璃加工及其技术应用非常重要。在这个合作项目中，由北德克萨斯大学、伦斯勒理工学院和康宁公司的研究人员组成的团队将原子模拟和实验研究结合起来，以深入了解混合玻璃形成剂对工业上重要的玻璃系统的影响。该项目的目的是建立一种通用方法，用于开发具有混合网络形成剂（SiO2、B2O3 和 Al2O3）的氧化物玻璃的新原子间势。具体来说，他们正在开发基于常见功能形式的新潜力，以捕获铝硅酸盐、硼硅酸盐和硼铝硅酸盐玻璃的配位变化和电荷转移。正在制定一个通用程序，以使潜在参数适合玻璃的结构和性能，这些玻璃是从对这些系统精心设计的玻璃成分的综合实验工作中获得的。这些新开发的潜力将通过实验研究进行验证，并用于进行系统分子动力学（MD）模拟，以了解玻璃特性（包括硼和铝异常）的结构起源。模拟还用于预测各种技术应用的最佳玻璃成分和加工条件。该项目为研究生提供培训，并为领先工业研究实验室的暑期实习生提供玻璃研究实验和计算方面技能发展的经验。该项目开发的新计算方法正在被纳入研究生和本科生课程和研究项目，以及向高中生介绍计算玻璃科学。

NON-TECHNICAL DESCRIPTION: An accurate knowledge of the microscopic structure of glass is critical for enabling future breakthroughs in glass science and technology; this progress is impeded by the inherent structural complexity of glass, particularly in practical multicomponent glass systems of industrial interest. As glass research enters a new decade, addressing technological challenges requires an unprecedented knowledge of structure-property relationships of glasses and the impact of slight compositional variations on the resulting macroscopic properties. In this project, an integrated experimental and theoretical approach builds a comprehensive, unified view of the microscopic physics of glass and its relationship to the macroscopic properties of technological importance. This integration starts with the development of models for interatomic potentials, where experiments provide structural and property data that are being used during the parameters fitting process. Building reliable and validated potentials enables the design of glass compositions with realistic processing conditions for new applications of technological importance. This integrated approach is dramatically changing the route of glass research and is starting a new paradigm for designing new glass compositions based on computation, rather than just traditional empirical approaches.TECHNICAL DESCRIPTION: Practical glasses are multicomponent and usually contain more than one glass-forming oxide such as silica, alumina, and boron oxide. Fundamental understanding of the mixed glass-former effect on the structure and properties of glasses is important to glass processing as well as their technical applications. In this collaborative project, the team composed of researchers at the University of North Texas, Rensselaer Polytechnic Institute and Corning Inc. are combining atomistic simulations and experimental studies to gain insights of the mixed glass-former effect on industrially-important glass systems. The purpose of this project is to establish a general methodology for developing new interatomic potentials for oxide glasses with mixed network formers (SiO2, B2O3, and Al2O3). Specifically, they are developing new potentials based on a common functional form to capture the coordination variation and charge transfer for aluminosilicate, borosilicate, and boroaluminosilicate glasses. A general procedure is being formulated to fit potential parameters to the structure and properties of glasses obtained from their integrated experimental work on well-designed glass compositions of these systems. These newly developed potentials will be validated by experimental studies and used to perform systematic molecular dynamics (MD) simulations to understand the structural origins of glass properties including boron and aluminum anomalies. Simulations are also being used to predict optimal glass compositions and processing conditions for various technological applications. This project is providing training to graduate students and experiences as summer interns at leading industrial research laboratories for skill development in the experimental and computational aspects of glass research. New computational methods developed in this project are being incorporated into graduate and undergraduate level courses and research programs, as well as into the introduction of computational glass science to high school students.