# Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.

## Abstract

We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager's reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.

- Authors:

- Publication Date:

- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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

- OSTI Identifier:
- 1530332

- DOE Contract Number:
- AC02-05CH11231

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Physical Chemistry Letters

- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 1948-7185

- Country of Publication:
- United States

- Language:
- English

### Citation Formats

```
Zimmermann, Nils ER, Hannah, Daniel C, Rong, Ziqin, Liu, Miao, Ceder, Gerbrand, Haranczyk, Maciej, and Persson, Kristin A.
```*Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.*. United States: N. p., 2018.
Web. doi:10.1021/acs.jpclett.7b03199.

```
Zimmermann, Nils ER, Hannah, Daniel C, Rong, Ziqin, Liu, Miao, Ceder, Gerbrand, Haranczyk, Maciej, & Persson, Kristin A.
```*Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.*. United States. doi:10.1021/acs.jpclett.7b03199.

```
Zimmermann, Nils ER, Hannah, Daniel C, Rong, Ziqin, Liu, Miao, Ceder, Gerbrand, Haranczyk, Maciej, and Persson, Kristin A. Thu .
"Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.". United States. doi:10.1021/acs.jpclett.7b03199. https://www.osti.gov/servlets/purl/1530332.
```

```
@article{osti_1530332,
```

title = {Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.},

author = {Zimmermann, Nils ER and Hannah, Daniel C and Rong, Ziqin and Liu, Miao and Ceder, Gerbrand and Haranczyk, Maciej and Persson, Kristin A},

abstractNote = {We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager's reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.},

doi = {10.1021/acs.jpclett.7b03199},

journal = {Journal of Physical Chemistry Letters},

issn = {1948-7185},

number = 3,

volume = 9,

place = {United States},

year = {2018},

month = {2}

}