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Title: The 2019 materials by design roadmap

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. 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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1];  [3];  [4];  [5]; ORCiD logo [6];  [7];  [8];  [9];  [10];  [11]; ORCiD logo [12];  [13];  [1];  [9];  [9];  [14];  [14]; ORCiD logo [15] more »;  [16]; ORCiD logo [17]; ORCiD logo [18];  [19];  [20];  [20];  [21];  [22];  [22]; ORCiD logo [23]; ORCiD logo [24];  [25];  [26];  [1] « less
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Univ. of North Texas, Denton, TX (United States)
  3. North Carolina State Univ., Raleigh, NC (United States)
  4. Duke Univ., Durham, NC (United States); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  6. Central Michigan Univ., Mount Pleasant, MI (United States)
  7. Ecole Polytechnique Federale Lausanne (Switzlerland)
  8. Univ. of Maryland, College Park, MD (United States)
  9. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  10. Northwestern Univ., Evanston, IL (United States)
  11. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  12. Texas A & M Univ., College Station, TX (United States)
  13. Citrine Informatics, Redwood City, CA (United States)
  14. Colorado School of Mines, Golden, CO (United States)
  15. Imperial College, London (United Kingdom); Yonsei Univ., Seoul (Korea, Republic of)
  16. Sungkyunkwan Univ., Suwon (Republic of Korea)
  17. Univ. of Toronto, ON (Canada); Vector Institute for Artificial Intelligence, Toronto (Canada)
  18. Univ. of Toronto, ON (Canada)
  19. Imperial College, London (United Kingdom)
  20. GE Global Research, Niskayuna, New York (United States)
  21. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  22. Chinese Academy of Sciences (CAS), Beijing (China)
  23. Ruhr Univ., Bochum (Germany)
  24. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  25. Univ. of Pennsylvania, Philadelphia, PA (United States)
  26. Beijing Computational Science Research Center, Beijing (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Lab. (NREL), Golden, CO (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1479874
Alternate Identifier(s):
OSTI ID: 1490411; OSTI ID: 1506397
Report Number(s):
NREL/JA-5K00-71870
Journal ID: ISSN 0022-3727
Grant/Contract Number:  
AC36-08GO28308; AC02-76SF00515; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physics. D, Applied Physics
Additional Journal Information:
Journal Volume: 52; Journal Issue: 1; Journal ID: ISSN 0022-3727
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; materials design; computational techniques; semiconductors

Citation Formats

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, and Perkins, John. The 2019 materials by design roadmap. United States: N. p., 2018. Web. doi:10.1088/1361-6463/aad926.
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. The 2019 materials by design roadmap. United States. doi:10.1088/1361-6463/aad926.
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, and Perkins, John. Wed . "The 2019 materials by design roadmap". United States. doi:10.1088/1361-6463/aad926. https://www.osti.gov/servlets/purl/1479874.
@article{osti_1479874,
title = {The 2019 materials by design roadmap},
author = {Alberi, Kirstin and Nardelli, Marco Buongiorno and Zakutayev, Andriy and Mitas, Lubos and Curtarolo, Stefano and Jain, Anubhav and Fornari, Marco and Marzari, Nicola and Takeuchi, Ichiro and Green, Martin L. and Kanatzidis, Mercouri and Toney, Mike F. and Butenko, Sergiy and Meredig, Bryce and Lany, Stephan and Kattner, Ursula and Davydov, Albert and Toberer, Eric S. and Stevanovic, Vladan and Walsh, Aron and Park, Nam-Gyu and Aspuru-Guzik, Alán and Tabor, Daniel P. and Nelson, Jenny and Murphy, James and Setlur, Anant and Gregoire, John and Li, Hong and Xiao, Ruijuan and Ludwig, Alfred and Martin, Lane W. and Rappe, Andrew M. and Wei, Su-Huai and Perkins, John},
abstractNote = {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.},
doi = {10.1088/1361-6463/aad926},
journal = {Journal of Physics. D, Applied Physics},
issn = {0022-3727},
number = 1,
volume = 52,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
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Figures / Tables:

Figure 1 Figure 1: (a) Total number of compounds contained within the Inorganic Crystal Structure Database (ICSD) and computational databases. These values do not reflect the extent of the information in each entry. (b) The number of publications returned in from a Scopus search using query terms ‘materials design’ and constraining themore » search to exclude irrelevant results (e.g. furniture, textiles, bridges, etc).« less

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