The 2019 materials by design roadmap

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

doi:10.1088/1361-6463/aad926

Title: The 2019 materials by design roadmap

Journal Article · 23 October 2018 · Journal of Physics. D, Applied Physics

DOI: https://doi.org/10.1088/1361-6463/aad926 · OSTI ID:1479874

^[1]; Nardelli, Marco Buongiorno ^[2];

^[1]; Mitas, Lubos ^[3]; Curtarolo, Stefano ^[4]; Jain, Anubhav ^[5];

^[6]; Marzari, Nicola ^[7]; Takeuchi, Ichiro ^[8]; Green, Martin L. ^[9]; Kanatzidis, Mercouri ^[10]; Toney, Mike F. ^[11];

^[12]; Meredig, Bryce ^[13]; Lany, Stephan ^[1]; Kattner, Ursula ^[9]; Davydov, Albert ^[9]; Toberer, Eric S. ^[14]; Stevanovic, Vladan ^[14];

^[15] more »

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of North Texas, Denton, TX (United States)
North Carolina State Univ., Raleigh, NC (United States)
Duke Univ., Durham, NC (United States); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Central Michigan Univ., Mount Pleasant, MI (United States)
Ecole Polytechnique Federale Lausanne (Switzlerland)
Univ. of Maryland, College Park, MD (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Northwestern Univ., Evanston, IL (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Texas A & M Univ., College Station, TX (United States)
Citrine Informatics, Redwood City, CA (United States)
Colorado School of Mines, Golden, CO (United States)
Imperial College, London (United Kingdom); Yonsei Univ., Seoul (Korea, Republic of)
Sungkyunkwan Univ., Suwon (Republic of Korea)
Univ. of Toronto, ON (Canada); Vector Institute for Artificial Intelligence, Toronto (Canada)
Univ. of Toronto, ON (Canada)
Imperial College, London (United Kingdom)
GE Global Research, Niskayuna, New York (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Chinese Academy of Sciences (CAS), Beijing (China)
Ruhr Univ., Bochum (Germany)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Beijing Computational Science Research Center, Beijing (China)

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. 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. 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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-76SF00515; AC36-08GO28308

OSTI ID:: 1479874

Report Number(s):: NREL/JA--5K00-71870

Journal Information:: Journal of Physics. D, Applied Physics, Journal Name: Journal of Physics. D, Applied Physics Journal Issue: 1 Vol. 52; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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