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.
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.