Materials Design in Digital Era: Challenges and Opportunities

The role of materials in our daily lives vis-a-vis applications in areas like energy, environment, manufacturing and healthcare can hardly be undermined. Yet, transitioning a new material from its initial discovery to practical use frequently involves significant cost and time. However, of late, materials community is witnessing a fundamental change in the way novel materials are being designed. Recent advancements in computational capabilities coupled with improved quantum mechanical algorithms have paved path for accelerated design and screening of materials. This article briefly describes how we are leveraging modeling and simulation to design/screen materials for various applications such as transdermal drug delivery, high-strength alloys, lithium-ion batteries, corrosion inhibition, mineral processing and recovery of rare-earth elements. Each of the aforementioned examples make use of high-performance computing-based first-principle simulations (ranging from electronic scale to molecular scale) to arrive at a promising material, generating huge amount of ‘data’ in the process. The quantity of data accumulated as a result of these simulations is so large, that the word ‘data’ is no longer a cliché only for the computer science community. Moreover, at this point it seems imperative to substantiate how big data has just scraped research in the materials domain.