dc.contributor.author | Yang, Lusann | |
dc.contributor.author | Ceder, Gerbrand | |
dc.contributor.author | Dacek, Stephen Thomas | |
dc.date.accessioned | 2014-08-11T17:53:13Z | |
dc.date.available | 2014-08-11T17:53:13Z | |
dc.date.issued | 2014-08 | |
dc.date.submitted | 2014-07 | |
dc.identifier.issn | 1098-0121 | |
dc.identifier.issn | 1550-235X | |
dc.identifier.uri | http://hdl.handle.net/1721.1/88674 | |
dc.description.abstract | There is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity function between those substructures is defined. The similarity function is based on both geometric and chemical similarity. This construction allows for large-scale data mining of substructural properties, and the analysis of substructures and void spaces within crystal structures. The method is validated via the prediction of Li-ion intercalation sites for the oxides. Tested on databases of known Li-ion-containing oxides, the method reproduces all Li-ion sites in an oxide with a maximum of 4 incorrect guesses 80% of the time. | en_US |
dc.description.sponsorship | National Science Foundation (U.S.) (SI2-SSI Collaborative Research program Award OCI-1147503) | en_US |
dc.description.sponsorship | United States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE) | en_US |
dc.publisher | American Physical Society | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.90.054102 | 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 | American Physical Society | en_US |
dc.title | Proposed definition of crystal substructure and substructural similarity | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Yang, Lusann, Stephen Dacek, and Gerbrand Ceder. “Proposed definition of crystal substructure and substructural similarity.” Physical Review B 90, no. 5 (August 2014). © 2014 American Physical Society | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
dc.contributor.mitauthor | Yang, Lusann | en_US |
dc.contributor.mitauthor | Dacek, Stephen Thomas | en_US |
dc.contributor.mitauthor | Ceder, Gerbrand | en_US |
dc.relation.journal | Physical Review B | 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 |
dc.date.updated | 2014-08-05T22:00:02Z | |
dc.language.rfc3066 | en | |
dc.rights.holder | American Physical Society | |
dspace.orderedauthors | Yang, Lusann; Dacek, Stephen; Ceder, Gerbrand | en_US |
dc.identifier.orcid | https://orcid.org/0000-0002-7737-1278 | |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |