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The 2019 materials by design roadmap

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Title: The 2019 materials by design roadmap
Authors: Alberi, K
Nardelli, MB
Zakutayev, A
Mitas, L
Curtarolo, S
Jain, A
Fornari, M
Marzari, N
Takeuchi, I
Green, ML
Kanatzidis, M
Toney, MF
Butenko, S
Meredig, B
Lany, S
Kattner, U
Davydov, A
Toberer, ES
Stevanovic, V
Walsh, A
Park, N-G
Aspuru-Guzik, A
Tabor, DP
Nelson, J
Murphy, J
Setlur, A
Gregoire, J
Li, H
Xiao, R
Ludwig, A
Martin, LW
Rappe, AM
Wei, S-H
Perkins, J
Item Type: Journal Article
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.
Issue Date: 2-Jan-2019
Date of Acceptance: 9-Aug-2018
URI: http://hdl.handle.net/10044/1/64603
DOI: https://dx.doi.org/10.1088/1361-6463/aad926
ISSN: 0022-3727
Publisher: IOP Publishing
Journal / Book Title: Journal of Physics D: Applied Physics
Volume: 52
Issue: 1
Copyright Statement: © 2018 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence (https://creativecommons.org/licenses/by/3.0/). Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
Sponsor/Funder: The Royal Society
Funder's Grant Number: RGF/EA/180048
Keywords: Science & Technology
Physical Sciences
Physics, Applied
Physics
density functional theory
materials genome initative
materials design
high-throughput methods
energy applications
LIGHT-EMITTING-DIODES
DENSITY-FUNCTIONAL THEORY
PEROVSKITE SOLAR-CELLS
HIGH-THROUGHPUT CHARACTERIZATION
ORGANOMETAL HALIDE PEROVSKITES
MONTE-CARLO SIMULATIONS
LEAD IODIDE PEROVSKITE
LITHIUM-ION BATTERIES
MATERIALS DISCOVERY
MATERIALS SCIENCE
02 Physical Sciences
09 Engineering
Applied Physics
Publication Status: Published
Open Access location: http://iopscience.iop.org/article/10.1088/1361-6463/aad926
Article Number: 013001
Online Publication Date: 2018-08-09
Appears in Collections:Materials



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