Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

doi:10.1021/acsnano.0c10851

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

2021-06-09

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Sai Mani Prudhvi Valleti *

DOI：10.1021/acsnano.0c10851

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Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. Here we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

Keywords:

Kagome-lattice Weyl semimetal

Bayesian optimization

Ising model

Kawasaki dynamics

Monte Carlo simulations

Gaussian processes

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

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