dc.contributor.author | Ceder, Gerbrand | |
dc.date.accessioned | 2013-09-25T15:42:55Z | |
dc.date.available | 2013-09-25T15:42:55Z | |
dc.date.issued | 2010-09 | |
dc.identifier.issn | 0883-7694 | |
dc.identifier.issn | 1938-1425 | |
dc.identifier.uri | http://hdl.handle.net/1721.1/81167 | |
dc.description.abstract | The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods. | en_US |
dc.description.sponsorship | United States. Dept. of Energy. Office of Basic Energy Sciences | en_US |
dc.description.sponsorship | EERE | en_US |
dc.description.sponsorship | National Science Foundation (U.S.) | en_US |
dc.language.iso | en_US | |
dc.publisher | Cambridge University Press (Materials Research Society) | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1557/mrs2010.681 | en_US |
dc.rights | Article 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.source | MIT web domain | en_US |
dc.title | Opportunities and challenges for first-principles materials design and applications to Li battery materials | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Ceder, Gerbrand. Opportunities and Challenges for First-principles Materials Design and Applications to Li Battery Materials. MRS Bulletin 35, no. 09 (September 31, 2010): 693-701. © Cambridge University Press 2013 | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | |
dc.contributor.mitauthor | Ceder, Gerbrand | en_US |
dc.relation.journal | MRS Bulletin | en_US |
dc.eprint.version | Final published version | en_US |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
dspace.orderedauthors | Ceder, Gerbrand | en_US |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |