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DOE OSTI · 1869132

Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data

Chakraborty, M.·Ziatdinov, Maxim·Dyck, Ondrej·Jesse, Stephen·White, Andrew D.·Kalinin, Sergei V.
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Abstract

We explore the possibility for reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. In this work, scanning transmission electron microscopy (STEM) is used to observe the dynamic motion of Si atoms at the edge of monolayer graphene under continuous electron beam illumination. The resulting time-lapsed STEM images represent the snapshots of observed chemical states of the system. We use two approaches: potential of mean force calculation using a radial distribution function and a direct fitting of the graphene–Si interatomic pairwise potentials with force matching, to reconstruct the force fields in the materials. These studies lay the foundation for quantitative analysis of materials energetics from STEM data through the sampling of the metastable states in the chemical space of the system.

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Chakraborty, M., Ziatdinov, Maxim, Dyck, Ondrej, Jesse, Stephen, White, Andrew D., Kalinin, Sergei V.. 2020-06-08. Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data. https://doi.org/10.1063/5.0009413

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