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.
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14 June 2020
Research Article|
June 08 2020
Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data
M. Chakraborty
;
M. Chakraborty
1
Department of Chemical Engineering, University of Rochester
, Rochester, New York 14627, USA
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M. Ziatdinov
;
M. Ziatdinov
2
The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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O. Dyck
;
O. Dyck
2
The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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S. Jesse;
S. Jesse
2
The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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A. D. White
;
A. D. White
a)
1
Department of Chemical Engineering, University of Rochester
, Rochester, New York 14627, USA
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Sergei V. Kalinin
Sergei V. Kalinin
a)
2
The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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M. Chakraborty
1
M. Ziatdinov
2
O. Dyck
2
S. Jesse
2
A. D. White
1,a)
Sergei V. Kalinin
2,a)
1
Department of Chemical Engineering, University of Rochester
, Rochester, New York 14627, USA
2
The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
J. Appl. Phys. 127, 224301 (2020)
Article history
Received:
March 30 2020
Accepted:
May 24 2020
Citation
M. Chakraborty, M. Ziatdinov, O. Dyck, S. Jesse, A. D. White, Sergei V. Kalinin; Reconstruction of the interatomic forces from dynamic scanning transmission electron microscopy data. J. Appl. Phys. 14 June 2020; 127 (22): 224301. https://doi.org/10.1063/5.0009413
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