Decoding the glass genome

Highlights

• Model-driven approach enables the improved and accelerated design of new glassy materials.

• Combines physics-based and data-driven models, including machine learning techniques.

• Approach for “decoding the glass genome” is demonstrated with the development of new chemically strengthened glass.

• Additional fundamental research is necessary to continue advancing the field of glass science and technology.

Abstract

Glasses have played a critical role in the development of modern civilization and will continue to bring new solutions to global challenges from energy and the environment to healthcare and information/communication technology. To meet the accelerated pace of modern technology delivery, a more sophisticated approach to the design of advanced glass chemistries must be developed to enable faster, cheaper, and better research and development of new glass compositions for future applications. In the spirit of the U.S. Materials Genome Initiative, here we describe an approach for designing new glasses based on a mathematical optimization of composition-dependent glass property models. The models combine known physical insights regarding glass composition-property relationships together with data-driven approaches including machine learning techniques. Using such a combination of physical and empirical modeling approaches, we seek to decode the “glass genome,” enabling the improved and accelerated design of new glassy materials.

Introduction

Throughout human history, glass has been one of the most vital and influential of all materials, and the importance of glass is only growing [1]. While often taken for granted, glass windows enable visible light into buildings and vehicles while sheltering the occupants from harsh weather conditions [2]. Modern high-tech glasses, such as photochromic [3] and electrochromic [4] windows, can dynamically adapt to sunlight conditions to improve energy efficiency for applications in architecture and transportation. Moreover, the use of thinner, lightweight strengthened glass can improve fuel economy in vehicles without compromising safety [5].

In addition to glass windows, the development of glass lenses is another society-changing invention that has brought the world into focus for people suffering from vision problems. Glass lenses were also the essential invention for revolutionizing the field of astronomy and for enabling the discovery of microbiology [6]. Today, glass lenses are ubiquitous in computers and other personal electronic devices.

The invention of low-loss glass optical fibers was key in the development of the Internet, enabling exponentially growing levels of communication across the globe [7]. Glass has also played a revolutionary role in the display of information, from early televisions based on cathode ray tubes to modern flat panel displays [8]. As the resolution of these displays improves, the requirements on the high-tech glass substrates have become tighter and tighter [9]. New glasses will also be key for visualizing information through augmented and virtual reality devices.

Strengthened glasses with high chemical durability have been critical for healthcare applications such as pharmaceutical packaging [10]. Within the realm of healthcare, bioactive glasses have also been developed to address a wide range of medical problems, including bone repair, cancer therapy, soft tissue repair, and dental applications [11].

Owing to these many highly impactful applications of glass—addressing major global challenges in energy, communications, healthcare, information display, safety, and more—an argument has been made that we are now living in the Glass Age [12]. However, the current applications of glass represent only the beginning of what this versatile class of materials will offer.

Future applications necessitate the careful design of new glass compositions to meet stringent requirements for both product attributes and the properties required for large-scale manufacturing. To accelerate the design of new glassy materials, it is imperative that we make comprehensive use of available modeling tools [13]. The concept of the “materials genome” was first conceived by Prof. Zi-Kui Liu at the Pennsylvania State University [14] and then independently by Prof. Gerband Ceder and coworkers at MIT in the 2000s [15], [16]. The concept borrows from the idea of biological genomics, which involves the sequencing and analysis of the genomes of living organisms, with the overall goal of connecting the observable characteristics of the organisms with their underlying genetic chemistry. The concept of the materials genome is analogous to biological genomics, but applied in the field of materials science and engineering. In this case, the goal is to make quantitatively accurate predictions of material properties based on their underlying chemical makeup. For our current work, we use a combination of both physics-based and empirical models to help elucidate the origin of glass properties and pave the way toward composition optimization for emerging applications. By developing models for each property of interest, we can decode the “glass genome” to enable the design of new transformative materials to meet many of the grand challenges faced by the world today and in the future.