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Proposed definition of crystal substructure and substructural similarity
- 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