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

GOALI/协作：混合网络形成剂对氧化物玻璃结构和性能的影响

• 批准号: 1105219
• 负责人: Jincheng Du
• 金额: $ 36.37万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1105219&HistoricalAwards=false
• 关键词: GOALI; Collaborative; Impact; Mixed; Network

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.

非技术描述：对玻璃的微观结构的准确了解对于实现玻璃科学和技术的未来突破至关重要。玻璃的固有结构复杂性阻碍了这一进展，尤其是在实用的多组分玻璃系统中。随着Glass Research进入新的十年，应对技术挑战需要对眼镜的结构性关系的前所未有的知识以及轻微组成变化对所得宏观特性的影响。在这个项目中，综合的实验和理论方法建立了对玻璃微观物理学的全面，统一的观点及其与技术重要性的宏观特性的关系。这种整合始于开发用于原子间电位的模型，在该模型中，实验提供了在参数拟合过程中使用的结构和属性数据。构建可靠和经过验证的潜力可以设计具有现实处理条件的玻璃成分，以实现技术重要性的新应用。这种集成的方法正在极大地改变玻璃研究的途径，并正在启动一个新的范式，用于设计基于计算的新玻璃成分，而不仅仅是传统的经验方法。技术描述：实用的玻璃是多组分的，通常包含多种玻璃制成氧化，例如硅胶，铝和氧化物。对混合玻璃形式对玻璃结构和特性的基本了解对于玻璃加工及其技术应用至关重要。在这个合作项目中，由北德克萨斯大学的研究人员组成的团队，伦斯勒理工学院和康宁公司（Corning Inc.该项目的目的是建立一种使用混合网络组合器（SIO2，B2O3和AL2O3）开发新的原子间潜力的一般方法。具体而言，他们正在基于常见的功能形式开发新电位，以捕获铝硅酸盐，硼硅酸盐和硼氨基硅硅酸盐玻璃的配位变化和电荷转移。正在制定一种一般程序，以将潜在参数拟合到从其在这些系统的精心设计的玻璃组成上获得的玻璃的结构和特性。这些新开发的电位将通过实验研究来验证，并用于执行系统的分子动力学（MD）模拟，以了解包括硼和铝异常在内的玻璃特性的结构起源。模拟还用于预测各种技术应用的最佳玻璃组成和加工条件。该项目正在为研究生提供培训和经验，作为领先的工业研究实验室的暑期实习生，以在玻璃研究的实验和计算方面进行技能开发。该项目开发的新计算方法已被纳入研究生和本科课程和研究计划，以及向高中生推出计算玻璃科学。