The materials tetrahedron has a “digital twin”

Abstract

For over three decades, the materials tetrahedron has captured the essence of materials science and engineering with its interdependent elements of processing, structure, properties, and performance. As modern computational and statistical techniques usher in a new paradigm of data-intensive scientific research and discovery, the rate at which the field of materials science and engineering capitalizes on these advances hinges on collaboration between numerous stakeholders. Here, we provide a contemporary extension to the classic materials tetrahedron with a dual framework—adapted from the concept of a “digital twin”—which offers a nexus joining materials science and information science. We believe this high-level framework, the materials–information twin tetrahedra (MITT), will provide stakeholders with a platform to contextualize, translate, and direct efforts in the pursuit of propelling materials science and technology forward. Impact statement This article provides a contemporary reimagination of the classic materials tetrahedron by augmenting it with parallel notions from information science. Since the materials tetrahedron (processing, structure, properties, performance) made its first debut, advances in computational and informational tools have transformed the landscape and outlook of materials research and development. Drawing inspiration from the notion of a digital twin, the materials–information twin tetrahedra (MITT) framework captures a holistic perspective of materials science and engineering in the presence of modern digital tools and infrastructures. This high-level framework incorporates sustainability and FAIR data principles (Findable, Accessible, Interoperable, Reusable)—factors that recognize how systems impact and interact with other systems—in addition to the data and information flows that play a pivotal role in knowledge generation. The goal of the MITT framework is to give stakeholders from academia, industry, and government a communication tool for focusing efforts around the design, development, and deployment of materials in the years ahead. Graphic abstract

Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization

“…In the interest of open science, 30,31 we make the results of all relevant calculations freely available on the Novel Materials Discovery (NOMAD) repository. 32 Sampling in the Limited Phase Space.…”

Virtual Laboratories: Transforming research with AI

“…Akin to our proposition of a generalized software frame- work for virtual laboratories, Deagen et al recently proposed materials-information twin tetrahedra (MITT) [35]. The term "digital twin" is here used as an analogy between concepts in materials and information science and does not refer to a component of a virtual laboratory.…”

FAIR for AI: An interdisciplinary, international, inclusive, and diverse community building perspective

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