## A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials

## Abstract

A new statistical approach for modeling diffraction profiles is introduced, using Bayesian inference and a Markov chain Monte Carlo (MCMC) algorithm. This method is demonstrated by modeling the degenerate reflections during application of an electric field to two different ferroelectric materials: thin-film lead zirconate titanate (PZT) of composition PbZr _{0.3}Ti _{0.7}O _{3}and a bulk commercial PZT polycrystalline ferroelectric. Here, the new method offers a unique uncertainty quantification of the model parameters that can be readily propagated into new calculated parameters.

- Authors:

- North Carolina State Univ., Raleigh, NC (United States); King Mongkut's Univ. of Technology North Bangkok, Bangkok (Thailand)
- North Carolina State Univ., Raleigh, NC (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)

- Publication Date:

- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

- Sponsoring Org.:
- USDOE Office of Science (SC)

- OSTI Identifier:
- 1342701

- Grant/Contract Number:
- AC05-00OR22725

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Journal of Applied Crystallography (Online)

- Additional Journal Information:
- Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 50; Journal Issue: 1; Journal ID: ISSN 1600-5767

- Publisher:
- International Union of Crystallography

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; ferroelectric materials; Bayesian inference; domain switching fraction; modeling diffraction profiles

### Citation Formats

```
Iamsasri, Thanakorn, Guerrier, Jonathon, Esteves, Giovanni, Fancher, Chris M., Wilson, Alyson G., Smith, Ralph C., Paisley, Elizabeth A., Johnson-Wilke, Raegan, Ihlefeld, Jon F., Bassiri-Gharb, Nazanin, and Jones, Jacob L. A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials. United States: N. p., 2017.
Web. doi:10.1107/S1600576716020057.
```

```
Iamsasri, Thanakorn, Guerrier, Jonathon, Esteves, Giovanni, Fancher, Chris M., Wilson, Alyson G., Smith, Ralph C., Paisley, Elizabeth A., Johnson-Wilke, Raegan, Ihlefeld, Jon F., Bassiri-Gharb, Nazanin, & Jones, Jacob L. A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials. United States. doi:10.1107/S1600576716020057.
```

```
Iamsasri, Thanakorn, Guerrier, Jonathon, Esteves, Giovanni, Fancher, Chris M., Wilson, Alyson G., Smith, Ralph C., Paisley, Elizabeth A., Johnson-Wilke, Raegan, Ihlefeld, Jon F., Bassiri-Gharb, Nazanin, and Jones, Jacob L. Wed .
"A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials". United States. doi:10.1107/S1600576716020057. https://www.osti.gov/servlets/purl/1342701.
```

```
@article{osti_1342701,
```

title = {A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials},

author = {Iamsasri, Thanakorn and Guerrier, Jonathon and Esteves, Giovanni and Fancher, Chris M. and Wilson, Alyson G. and Smith, Ralph C. and Paisley, Elizabeth A. and Johnson-Wilke, Raegan and Ihlefeld, Jon F. and Bassiri-Gharb, Nazanin and Jones, Jacob L.},

abstractNote = {A new statistical approach for modeling diffraction profiles is introduced, using Bayesian inference and a Markov chain Monte Carlo (MCMC) algorithm. This method is demonstrated by modeling the degenerate reflections during application of an electric field to two different ferroelectric materials: thin-film lead zirconate titanate (PZT) of composition PbZr0.3Ti0.7O3and a bulk commercial PZT polycrystalline ferroelectric. Here, the new method offers a unique uncertainty quantification of the model parameters that can be readily propagated into new calculated parameters.},

doi = {10.1107/S1600576716020057},

journal = {Journal of Applied Crystallography (Online)},

number = 1,

volume = 50,

place = {United States},

year = {2017},

month = {2}

}

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