The 2019 materials by design roadmap
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...
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| Published in: | Journal of physics. D, Applied physics Vol. 52; no. 1 |
|---|---|
| Main Authors: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
IOP Publishing
02.01.2019
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| Subjects: | |
| ISSN: | 0022-3727, 1361-6463 |
| Online Access: | Get full text |
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| 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. |
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| AbstractList | 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. |
| Author | Nardelli, Marco Buongiorno Murphy, James Davydov, Albert Martin, Lane W Kattner, Ursula Marzari, Nicola Tabor, Daniel P Butenko, Sergiy Fornari, Marco Stevanovic, Vladan Ludwig, Alfred Rappe, Andrew M Lany, Stephan Toney, Mike F Alberi, Kirstin Xiao, Ruijuan Park, Nam-Gyu Walsh, Aron Toberer, Eric S Jain, Anubhav Gregoire, John Setlur, Anant Curtarolo, Stefano Perkins, John Li, Hong Mitas, Lubos Kanatzidis, Mercouri Zakutayev, Andriy Green, Martin L Nelson, Jenny Wei, Su-Huai Takeuchi, Ichiro Meredig, Bryce Aspuru-Guzik, Alán |
| Author_xml | – sequence: 1 givenname: Kirstin orcidid: 0000-0002-5236-5568 surname: Alberi fullname: Alberi, Kirstin email: Kirstin.Alberi@nrel.gov organization: National Renewable Energy Laboratory , Golden, CO 80401, United States of America – sequence: 2 givenname: Marco Buongiorno surname: Nardelli fullname: Nardelli, Marco Buongiorno organization: University of North Texas , Denton, TX, United States of America – sequence: 3 givenname: Andriy orcidid: 0000-0002-3054-5525 surname: Zakutayev fullname: Zakutayev, Andriy organization: National Renewable Energy Laboratory , Golden, CO 80401, United States of America – sequence: 4 givenname: Lubos surname: Mitas fullname: Mitas, Lubos organization: North Carolina State University , Raleigh, NC, United States of America – sequence: 5 givenname: Stefano surname: Curtarolo fullname: Curtarolo, Stefano organization: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, Germany – sequence: 6 givenname: Anubhav surname: Jain fullname: Jain, Anubhav organization: Energy Storage and Distributed Resources Department, Lawrence Berkeley National Laboratory , Berkeley, CA, United States of America – sequence: 7 givenname: Marco orcidid: 0000-0001-6527-8511 surname: Fornari fullname: Fornari, Marco organization: Central Michigan University Department of Physics, Mt. Pleasant, MI 48859, United States of America – sequence: 8 givenname: Nicola surname: Marzari fullname: Marzari, Nicola organization: École Polytechnique Fédérale de Lausanne Theory and Simulation of Materials, 1015 Lausanne, Switzerland – sequence: 9 givenname: Ichiro surname: Takeuchi fullname: Takeuchi, Ichiro organization: University of Maryland , College Park, MD, United States of America – sequence: 10 givenname: Martin L surname: Green fullname: Green, Martin L organization: Materials Measurement Science Division, National Institute of Standards and Technology , Gaithersburg, MD, United States of America – sequence: 11 givenname: Mercouri surname: Kanatzidis fullname: Kanatzidis, Mercouri organization: Northwestern University , Evanston, IL, United States of America – sequence: 12 givenname: Mike F surname: Toney fullname: Toney, Mike F organization: SLAC , Menlo Park, CA, United States of America – sequence: 13 givenname: Sergiy orcidid: 0000-0002-6662-9552 surname: Butenko fullname: Butenko, Sergiy organization: Department of Industrial and Systems Engineering, Texas A&M University , College Station, TX, United States of America – sequence: 14 givenname: Bryce surname: Meredig fullname: Meredig, Bryce organization: Citrine Informatics , Redwood City, CA, United States of America – sequence: 15 givenname: Stephan surname: Lany fullname: Lany, Stephan organization: National Renewable Energy Laboratory , Golden, CO 80401, United States of America – sequence: 16 givenname: Ursula surname: Kattner fullname: Kattner, Ursula organization: National Institute of Standards and Technology Materials Science and Engineering Division, Gaithersburg, MD, United States of America – sequence: 17 givenname: Albert surname: Davydov fullname: Davydov, Albert organization: National Institute of Standards and Technology Materials Science and Engineering Division, Gaithersburg, MD, United States of America – sequence: 18 givenname: Eric S surname: Toberer fullname: Toberer, Eric S organization: Colorado School of Mines , Golden, CO, United States of America – sequence: 19 givenname: Vladan surname: Stevanovic fullname: Stevanovic, Vladan organization: Colorado School of Mines , Golden, CO, United States of America – sequence: 20 givenname: Aron orcidid: 0000-0001-5460-7033 surname: Walsh fullname: Walsh, Aron organization: Yonsei University Department of Materials Science and Engineering, Seoul 03722, Republic of Korea – sequence: 21 givenname: Nam-Gyu surname: Park fullname: Park, Nam-Gyu organization: Sungkyunkwan University (SKKU) School of Chemical Engineering, Suwon 440-746, Republic of Korea – sequence: 22 givenname: Alán orcidid: 0000-0002-8277-4434 surname: Aspuru-Guzik fullname: Aspuru-Guzik, Alán organization: Vector Institute for Artificial Intelligence , Toronto, Canada – sequence: 23 givenname: Daniel P orcidid: 0000-0002-8680-6667 surname: Tabor fullname: Tabor, Daniel P organization: University of Toronto Department of Chemistry and Department of Computer Science, Canada – sequence: 24 givenname: Jenny surname: Nelson fullname: Nelson, Jenny organization: Imperial College London Department of Physics and Centre for Plastic Electronics, London, United Kingdom – sequence: 25 givenname: James surname: Murphy fullname: Murphy, James organization: Functional Materials Laboratory, GE Global Research , Niskayuna, NY, United States of America – sequence: 26 givenname: Anant surname: Setlur fullname: Setlur, Anant organization: Functional Materials Laboratory, GE Global Research , Niskayuna, NY, United States of America – sequence: 27 givenname: John surname: Gregoire fullname: Gregoire, John organization: California Institute of Technology , Pasadena, CA, United States of America – sequence: 28 givenname: Hong surname: Li fullname: Li, Hong organization: Institute of Physics , Chinese Academy of Sciences, Beijing, People's Republic of China – sequence: 29 givenname: Ruijuan surname: Xiao fullname: Xiao, Ruijuan organization: Institute of Physics , Chinese Academy of Sciences, Beijing, People's Republic of China – sequence: 30 givenname: Alfred orcidid: 0000-0003-2802-6774 surname: Ludwig fullname: Ludwig, Alfred organization: Ruhr-University Bochum MEMS Materials, Institute for Materials, Bochum, Germany – sequence: 31 givenname: Lane W orcidid: 0000-0003-1889-2513 surname: Martin fullname: Martin, Lane W organization: Lawrence Berkeley National Laboratory Materials Sciences Division, Berkeley, CA, United States of America – sequence: 32 givenname: Andrew M surname: Rappe fullname: Rappe, Andrew M organization: University of Pennsylvania Department of Chemistry, Philadelphia, PA, United States of America – sequence: 33 givenname: Su-Huai surname: Wei fullname: Wei, Su-Huai organization: Beijing Computational Science Research Center , Beijing 100193, People's Republic of China – sequence: 34 givenname: John surname: Perkins fullname: Perkins, John organization: National Renewable Energy Laboratory , Golden, CO 80401, United States of America |
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