Engineered materials are ubiquitous
throughout society and are
critical to the development of modern technology, yet many current
material systems are inexorably tied to widespread deterioration of
ecological processes. Next-generation material systems can address
goals of environmental sustainability by providing alternatives to
fossil fuel-based materials and by reducing destructive extraction
processes, energy costs, and accumulation of solid waste. However,
development of sustainable materials faces several key challenges
including investigation, processing, and architecting of new feedstocks
that are often relatively mechanically weak, complex, and difficult
to characterize or standardize. In this review paper, we outline a
framework for examining sustainability in material systems and discuss
how recent developments in modeling, machine learning, and other computational
tools can aid the discovery of novel sustainable materials. We consider
these through the lens of materiomics, an approach that considers
material systems holistically by incorporating perspectives of all
relevant scales, beginning with first-principles approaches and extending
through the macroscale to consider sustainable material design from
the bottom-up. We follow with an examination of how computational
methods are currently applied to select examples of sustainable material
development, with particular emphasis on bioinspired and biobased
materials, and conclude with perspectives on opportunities and open
challenges.