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

非技术描述：对玻璃微观结构的准确了解对于推动未来玻璃科学和技术的突破至关重要；玻璃固有的结构复杂性阻碍了这一进展，特别是在具有工业意义的实用多组分玻璃系统中。随着玻璃研究进入新的十年，应对技术挑战需要对玻璃的结构-性质关系以及微小的成分变化对由此产生的宏观性质的影响有前所未有的了解。在这个项目中，综合的实验和理论方法建立了对玻璃的微观物理及其与具有重要技术意义的宏观性质的关系的全面、统一的看法。这种整合始于开发原子间势的模型，其中实验提供了参数拟合过程中使用的结构和性质数据。建立可靠和有效的潜力使玻璃组合物的设计具有现实的工艺条件，以满足具有重要技术意义的新应用。这种综合的方法极大地改变了玻璃研究的路线，并开始了一种新的基于计算的设计新玻璃成分的范例，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，通常含有多种形成玻璃的氧化物，如二氧化硅、氧化铝和氧化硼。基本了解混合成玻璃剂对玻璃结构和性能的影响对玻璃加工及其技术应用具有重要意义。在这个合作项目中，由北得克萨斯大学、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在一起，以深入了解混合玻璃成型剂对具有工业重要性的玻璃系统的影响。这个项目的目的是建立一种通用的方法来开发具有混合网络形式(SiO_2，B_2O_3和Al_2O_3)的氧化物玻璃的新的原子间相互作用势。具体地说，他们正在开发基于共同功能形式的新势能，以捕捉铝硅酸盐、硼硅酸盐和硼铝硅酸盐玻璃的配位变化和电荷转移。目前正在制定一种通用程序，以使潜在参数与玻璃的结构和性能相适应，这些玻璃是通过对这些系统精心设计的玻璃成分进行综合实验而获得的。这些新开发的势能将通过实验研究得到验证，并用于进行系统的分子动力学(MD)模拟，以了解玻璃性能的结构来源，包括硼和铝异常。模拟也被用来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，并在领先的工业研究实验室作为暑期实习生提供经验，以提高玻璃研究的实验和计算方面的技能。在这个项目中开发的新的计算方法正在被纳入研究生和本科生水平的课程和研究计划，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.