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dc.contributor.authorHautier, Geoffroy
dc.contributor.authorJain, Anubhav
dc.contributor.authorOng, Shyue Ping
dc.date.accessioned2016-11-21T19:09:22Z
dc.date.available2016-11-21T19:09:22Z
dc.date.issued2012-05
dc.date.submitted2012-01
dc.identifier.issn0022-2461
dc.identifier.issn1573-4803
dc.identifier.urihttp://hdl.handle.net/1721.1/105384
dc.description.abstractThe development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using first-principles calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements.en_US
dc.publisherSpringer USen_US
dc.relation.isversionofhttp://dx.doi.org/10.1007/s10853-012-6424-0en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceSpringer USen_US
dc.titleFrom the computer to the laboratory: materials discovery and design using first-principles calculationsen_US
dc.typeArticleen_US
dc.identifier.citationHautier, Geoffroy, Anubhav Jain, and Shyue Ping Ong. “From the Computer to the Laboratory: Materials Discovery and Design Using First-Principles Calculations.” Journal of Materials Science 47.21 (2012): 7317–7340.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorOng, Shyue Ping
dc.relation.journalJournal of Materials Scienceen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2016-08-18T15:42:38Z
dc.language.rfc3066en
dc.rights.holderSpringer Science+Business Media, LLC
dspace.orderedauthorsHautier, Geoffroy; Jain, Anubhav; Ong, Shyue Pingen_US
dspace.embargo.termsNen
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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