Identification of phases, symmetries and defects through local crystallography

Alex Belianinov; Qian He; Mikhail Kravchenko; Stephen Jesse; Albina Borisevich; Sergei V. Kalinin

doi:10.1038/ncomms8801

Identification of phases, symmetries and defects through local crystallography

Alex Belianinov, Qian He, Mikhail Kravchenko, Stephen Jesse, Albina Borisevich, Sergei V. Kalinin

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62 Scopus citations

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. Here 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. This analysis lays the framework for building image genomes and structure-property libraries, based on conjoining structural and spectral realms through local atomic behaviour.

Original language	English
Article number	7801
Journal	Nature Communications
Volume	6
DOIs	https://doi.org/10.1038/ncomms8801
State	Published - Jul 20 2015

Funding

Research for A. Bel., Q. H., M. K., A. Bor., S. V. K., was supported by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. Research for SJ was sponsored by Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy. This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy.

Funders	Funder number
Office of Basic Energy Sciences
Scientific User Facilities Division
U. S. Department of Energy
US Department of Energy
U.S. Department of Energy
Basic Energy Sciences
Oak Ridge National Laboratory
Laboratory Directed Research and Development
Division of Materials Sciences and Engineering

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10.1038/ncomms8801

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Identification of phases, symmetries and defects through local crystallography

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