Back to Search Start Over

Proposed definition of crystal substructure and substructural similarity

Authors :
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Yang, Lusann
Dacek, Stephen Thomas
Ceder, Gerbrand
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Yang, Lusann
Dacek, Stephen Thomas
Ceder, Gerbrand
Source :
American Physical Society
Publication Year :
2014

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.<br />National Science Foundation (U.S.) (SI2-SSI Collaborative Research program Award OCI-1147503)<br />United States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE)

Details

Database :
OAIster
Journal :
American Physical Society
Notes :
application/pdf, English
Publication Type :
Electronic Resource
Accession number :
edsoai.ocn890234653
Document Type :
Electronic Resource