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Title: 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}
}