Identification of phases, symmetries and defects through local crystallography

Alex Belianinov (), Qian He, Mikhail Kravchenko, Stephen Jesse, Albina Borisevich () and Sergei V. Kalinin ()
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Alex Belianinov: Institute for Functional Imaging of Materials, Oak Ridge National Laboratory
Qian He: Oak Ridge National Laboratory
Mikhail Kravchenko: Institute for Functional Imaging of Materials, Oak Ridge National Laboratory
Stephen Jesse: Institute for Functional Imaging of Materials, Oak Ridge National Laboratory
Albina Borisevich: Institute for Functional Imaging of Materials, Oak Ridge National Laboratory
Sergei V. Kalinin: Institute for Functional Imaging of Materials, Oak Ridge National Laboratory

Nature Communications, 2015, vol. 6, issue 1, 1-8

Abstract: 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.

Date: 2015
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DOI: 10.1038/ncomms8801

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