The 2019 materials by design roadmap

Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Lubos Mitas, Stefano Curtarolo, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L. Green, Mercouri Kanatzidis, Mike F. Toney, Sergiy Butenko, Bryce Meredig, Stephan Lany, Ursula Kattner, Albert Davydov, Eric S. Toberer, Vladan Stevanovic, Aron WalshNam Gyu Park, Alán Aspuru-Guzik, Daniel P. Tabor, Jenny Nelson, James Murphy, Anant Setlur, John Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W. Martin, Andrew M. Rappe, Su Huai Wei, John Perkins

Research output: Contribution to journalReview article

55 Citations (Scopus)

Abstract

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design.

Original languageEnglish
Article number013001
JournalJournal of Physics D: Applied Physics
Volume52
Issue number1
DOIs
Publication statusPublished - 2019 Jan 2

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films

Cite this

Alberi, K., Nardelli, M. B., Zakutayev, A., Mitas, L., Curtarolo, S., Jain, A., Fornari, M., Marzari, N., Takeuchi, I., Green, M. L., Kanatzidis, M., Toney, M. F., Butenko, S., Meredig, B., Lany, S., Kattner, U., Davydov, A., Toberer, E. S., Stevanovic, V., ... Perkins, J. (2019). The 2019 materials by design roadmap. Journal of Physics D: Applied Physics, 52(1), [013001]. https://doi.org/10.1088/1361-6463/aad926