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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Vydáno v:Journal of physics. D, Applied physics Ročník 52; číslo 1
Hlavní autoři: 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
Médium: Journal Article
Jazyk:angličtina
Vydáno: IOP Publishing 02.01.2019
Témata:
density functional theory
energy applications
high-throughput methods
materials design
materials genome initative
ISSN:0022-3727, 1361-6463
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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.
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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Issue 1
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PublicationDate 2019-01-02
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  year: 2019
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PublicationTitle Journal of physics. D, Applied physics
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PublicationYear 2019
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Snippet Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials...
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SubjectTerms density functional theory
energy applications
high-throughput methods
materials design
materials genome initative
Title The 2019 materials by design roadmap
URI https://iopscience.iop.org/article/10.1088/1361-6463/aad926
Volume 52
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