Sustainability-informed materials selection, design, discovery, and development

Abstract Performance criteria and economic considerations remain potent but increasingly insufficient drivers of innovation in the discovery and selection of materials. Global-scale challenges associated with resource depletion, climate change, intractable waste, and toxicity have highlighted the urgent need for a new paradigm, named here as sustainability-informed materials selection, design, discovery, and development (SIMS-D 3 ). The SIMS-D 3 approach demands intentional application and transparent coordination of methods for identifying and ranking a broad set of criteria that contribute to the situation of specific materials and their prospective uses on a sustainability continuum. This article covers strengths, weaknesses, and gaps in existing methods, tools, resources, and databases necessary for advancing SIMS-D 3 , with emphasis on safer chemicals, energy, and implementation of circularity in materials utilization. Case studies on leaded materials, flame retardants, and compositionally complex inorganic materials are described to illustrate the complexity of the challenges with conventional approaches, and the opportunities presented by adopting SIMS-D 3 . Graphical abstract