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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:
-
;
;
;
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
- Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States
- Publication Date:
- Research Org.:
- National Energy Research Scientific Computing Center, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1422650
- Alternate Identifier(s):
- OSTI ID: 1508582; OSTI ID: 1530332
- Grant/Contract Number:
- EDCBEE; 3F-31144; AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry Letters Journal Volume: 9 Journal Issue: 3; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zimmermann, Nils E. R., 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 E. R., 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. https://doi.org/10.1021/acs.jpclett.7b03199
Zimmermann, Nils E. R., Hannah, Daniel C., Rong, Ziqin, Liu, Miao, Ceder, Gerbrand, Haranczyk, Maciej, and Persson, Kristin A. 2018.
"Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models". United States. https://doi.org/10.1021/acs.jpclett.7b03199.
@article{osti_1422650,
title = {Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models},
author = {Zimmermann, Nils E. R. 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},
url = {https://www.osti.gov/biblio/1422650},
journal = {Journal of Physical Chemistry Letters},
issn = {1948-7185},
number = 3,
volume = 9,
place = {United States},
year = {Mon Jan 22 00:00:00 EST 2018},
month = {Mon Jan 22 00:00:00 EST 2018}
}
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Cited by: 15 works
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Figures / Tables:
Figure 1.: A magnesium ion (large white spheres) intercalated in δ-V2O5 (V: gray; O: red) hops from site 1 to site 2 and, thereby, experiences an energy barrier ΔE. The change of electrostatic potential (isosurfaces) along the path may be used to estimate ΔE.
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