Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data

Nelson, Christopher T.; Vasudevan, Rama K.; Zhang, Xiaohang; Ziatdinov, Maxim; Eliseev, Eugene A.; Takeuchi, Ichiro; Morozovska, Anna N.; Kalinin, Sergei V.

doi:10.1038/s41467-020-19907-2

Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data

Journal Article · Fri Dec 11 00:00:00 EST 2020 · Nature Communications

DOI:https://doi.org/10.1038/s41467-020-19907-2· OSTI ID:1787254

^[1]; Vasudevan, Rama K. ^[1]; ^[2]; ^[1]; ^[3]; Takeuchi, Ichiro ^[2]; ^[3]; ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Univ. of Maryland, College Park, MD (United States)
National Academy of Sciences of Ukraine, Kyiv (Ukraine)

The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in the material, including the functional form of Ginzburg-Landau-Devonshire expansion, and numerical value of the corresponding parameters. The preexisting materials knowledge naturally folds in the Bayesian framework in the form of prior distributions, with the different order parameters forming competing (or hierarchical) models. Here, we explore the physics of the ferroelectric domain walls in BiFeO₃ using this method, and derive the posterior estimates of relevant parameters. More generally, this inference approach both allows learning materials physics from experimental data with associated uncertainty quantification, and establishing guidelines for instrumental development answering questions on what resolution and information limits are necessary for reliable observation of specific physical mechanisms of interest.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)

Sponsoring Organization:: European Union (EU); National Institute of Standards and Technology (NIST); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1787254

Alternate ID(s):: OSTI ID: 1870263

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 11; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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