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 articlepeer-review

101 Citations (Scopus)


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
Issue number1
Publication statusPublished - 2019 Jan 2

Bibliographical note

Funding Information:
A J acknowledges funding from the Materials Project Center through Grant No. KC23MP through the US Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02 05CH11231. S C acknowledges funding from DOD-ONR (N00014-15-1-2863, N00014-17-1-2090, N00014-16-1-2583, N00014-17-1-2876).

Funding Information:
We acknowledge many past and present colleagues we have worked with over the years. In particular, we acknowledge A Gilad Kusne and Jason Hattrick-Simpers for many useful discussions. I T is funded by ONR N00014-13-1-0635.

Funding Information:
A W acknowledges support from the Royal Society and the Leverhulme Trust. N G P is grateful for the support from the National Research Foundation of Korea (NRF) under Contract No. NRF-2012M3A6A7054861 (Global Frontier R&D Program on Center for Multiscale Energy System.)

Funding Information:
Writing this chapter was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, as part of the Energy Frontier Research Center ‘Center for Next Generation of Materials by Design: Incorporating Metastability’ under Contract No. DE-AC36-08GO28308 to Alliance for Sustainable Energy, LLC, the manager and operator of the National Renewable Energy Laboratory.

Funding Information:
J M G acknowledges support from the US Department of Energy Award No. DE-SC0004993P.

Funding Information:
L W M acknowledges support from the Army Research Office under grant W911NF-14-1-0104, the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number DE-SC-0012375 and the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05-CH11231: Materials Project Program KC23MP, the Gordon and Betty Moore Foundation’s EPiQS Initiative, under grant GBMF5307, the National Science Foundation under grants DMR-1451219, CMMI-1434147, OISE-1545907, DMR-1608938, and DMR-1708615, and the Intel Corp. through the FEINMAN program. A M R acknowledges support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under awards number DE-FG02-07ER46431 and DE-FG02-07ER15920, the Office of Naval Research under grants N00014-17-1-2574 and N00014-12-1-1033, the Army Research Office under grant W911NF1510589, and the National Science Foundation under grants DMR-1120901, CBET-1159736, CMMI-1334241, and DMR-1719353.

Funding Information:
M F acknowledges collaboration with the AFLOW Consortium ( under the sponsorship of DOD-ONR (Grants N000141310635 and N000141512266). N M acknowledges support from the Swiss National Centre of Computational Design and Discovery of Novel Materials NCCR MARVEL.

Funding Information:
Writing this article was supported by the NSF DMR program under award 1729594.

Funding Information:
We acknowledge the National Natural Science Foundation of China (Grant No. 51772321), ‘863’ Project (Grant No. D171100005517001), the Beijing S&T Project (Grant No. D161100002416003), and the Youth Innovation Promotion Association (Grant No. 2016005) for financial support.

Funding Information:
M G K gratefully acknowledges support from the National Science Foundation Grant DMR-1708254, and MFT gratefully acknowledges support from the Center for Next Generation Materials by Design: Incorporating Metastability, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-AC36-08GO28308.

Funding Information:
The authors acknowledge the Material Genome Initiative funding allocated to the National Institute of Standards and Technology (NIST).

Funding Information:
M B N acknowledges support from DOD-ONR (N00014-13-1-0635, N00014-11-1-0136, N00014-15-1-2863) and the Texas Advanced Computing Center at the University of Texas, Austin. L M acknowledges support by the DOE BES MSED Computational Materials Sciences Program and DOE Center for Predictive Simulation of Functional Materials for the research on new generation of pseudopotentials and the DOE DE-SC0012314 grant for the research on development of spin–orbit in QMC.

Funding Information:
K A acknowledges the support of the US Department of Energy, Office of Basic Energy Sciences under contract DE-AC36-08GO28308.

Funding Information:
D P T and A A-G acknowledge support through NSF STC Center for Integrated Quantum Materials (CIQM), NSF Grant DMR-1231319. AA-G is supported by CIFAR Grant No. BSE-ASPU-162439-CF. J N acknowledges the support of the EPSRC via Grant No. EP/P005543/1 and the ERC via Advanced Grant Action No. 742708.

All Science Journal Classification (ASJC) codes

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

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