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The 2019 materials by design roadmap

Alberi, Kirstin and Gregoire, John (2019) The 2019 materials by design roadmap. Journal of Physics D: Applied Physics, 52 (1). Art. No. 013001. ISSN 0022-3727. doi:10.1088/1361-6463/aad926.

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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.

Item Type:Article
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URLURL TypeDescription
Alberi, Kirstin0000-0002-5236-5568
Gregoire, John0000-0002-2863-5265
Additional Information:© 2018 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. Received 19 February 2018, revised 25 June 2018; Accepted for publication 9 August 2018; Published 24 October 2018. S H W was supported by the NSFC under Grant Nos. 11634003, 51672023 and U1530401 and the National Key Research and Development Program of China under Grant No. 2016YFB0700700. J D P 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 Design under Contract No. DE-AC36-08GO28308 to NREL.
Funding AgencyGrant Number
National Natural Science Foundation of China11634003
National Natural Science Foundation of China51672023
National Natural Science Foundation of ChinaU1530401
National Key Research and Development Program of China2016YFB0700700
Department of Energy (DOE)DE-AC36-08GO28308
Subject Keywords:density functional theory; materials genome initative; materials design; high-throughput methods; energy applications
Issue or Number:1
Record Number:CaltechAUTHORS:20181108-080822303
Persistent URL:
Official Citation:Kirstin Alberi et al 2019 J. Phys. D: Appl. Phys. 52 013001
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90738
Deposited By: Tony Diaz
Deposited On:08 Nov 2018 20:52
Last Modified:12 Jul 2022 19:49

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