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

We explore the possibility for reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM) is used to observe the dynamic motion of Si atoms at the edge of...

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Bibliographic Details
Published inJournal of applied physics Vol. 127; no. 22
Main Authors Chakraborty, M., Ziatdinov, M., Dyck, O., Jesse, S., White, A. D., Kalinin, Sergei V.
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 14.06.2020
Subjects
Applied physics
Distribution functions
Electron beams
Graphene
Interatomic forces
Metastable state
Radial distribution
Reconstruction
Scanning electron microscopy
Scanning transmission electron microscopy
Transmission electron microscopy
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Summary:We explore the possibility for reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, 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.
Bibliography:USDOE
ISSN:0021-8979
1089-7550
DOI:10.1063/5.0009413