Identification of phases, symmetries and defects through local crystallography
Abstract
Advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. In this paper, we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clustering and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. Finally, this analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1259681
- Alternate Identifier(s):
- OSTI ID: 1265600
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; chemical sciences; materials science; analytical chemistry; condensed matter
Citation Formats
Belianinov, Alex, He, Qian, Kravchenko, Mikhail, Jesse, Stephen, Borisevich, Albina, and Kalinin, Sergei V. Identification of phases, symmetries and defects through local crystallography. United States: N. p., 2015.
Web. doi:10.1038/ncomms8801.
Belianinov, Alex, He, Qian, Kravchenko, Mikhail, Jesse, Stephen, Borisevich, Albina, & Kalinin, Sergei V. Identification of phases, symmetries and defects through local crystallography. United States. https://doi.org/10.1038/ncomms8801
Belianinov, Alex, He, Qian, Kravchenko, Mikhail, Jesse, Stephen, Borisevich, Albina, and Kalinin, Sergei V. Mon .
"Identification of phases, symmetries and defects through local crystallography". United States. https://doi.org/10.1038/ncomms8801. https://www.osti.gov/servlets/purl/1259681.
@article{osti_1259681,
title = {Identification of phases, symmetries and defects through local crystallography},
author = {Belianinov, Alex and He, Qian and Kravchenko, Mikhail and Jesse, Stephen and Borisevich, Albina and Kalinin, Sergei V.},
abstractNote = {Advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. In this paper, we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clustering and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. Finally, this analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.},
doi = {10.1038/ncomms8801},
journal = {Nature Communications},
number = ,
volume = 6,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2015},
month = {Mon Jul 20 00:00:00 EDT 2015}
}
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