The 2019 materials by design roadmap

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This roadmap article presents 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.

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48 p.

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Albieri, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al. October 24, 2018.

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This roadmap article presents 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.

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48 p.

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Abstract:
Journal of Physics D: Applied Physics
Topical Review • The following article is OPEN ACCESS
The 2019 materials by design roadmap

Kirstin Alberi1
, Marco Buongiorno Nardelli2, Andriy Zakutayev1, Lubos Mitas3, Stefano Curtarolo4,5, Anubhav Jain6, Marco Fornari7, Nicola Marzari8, Ichiro Takeuchi9, Martin L Green10, Mercouri Kanatzidis11, Mike F Toney12, Sergiy Butenko13, Bryce Meredig14, Stephan Lany1, Ursula Kattner15, Albert Davydov15, Eric S Toberer16, Vladan Stevanovic16, Aron Walsh17,18, Nam-Gyu Park19, Alán Aspuru-Guzik20,21, Daniel P Tabor20, Jenny Nelson22, James Murphy23, Anant Setlur23, John Gregoire24, Hong Li25, Ruijuan Xiao25, Alfred Ludwig26, Lane W Martin27,28

, Andrew M Rappe29, Su-Huai Wei30 and John Perkins1Hide full author list

Published 24 October 2018 • © 2018 IOP Publishing Ltd
Journal of Physics D: Applied Physics, Volume 52, Number 1
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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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  • Journal of Physics D: Applied Physics, 2018. IOP Science

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  • Publication Title: Journal of Physics D: Applied Physics
  • Volume: 52
  • Issue: 1
  • Page Start: 1
  • Page End: 48
  • Peer Reviewed: Yes

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  • October 24, 2018

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  • Nov. 28, 2018, 5:21 p.m.

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Albieri, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al. The 2019 materials by design roadmap, article, October 24, 2018; (digital.library.unt.edu/ark:/67531/metadc1390626/: accessed January 23, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.