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

Zimmermann, Nils E. R.; Hannah, Daniel C.; Rong, Ziqin; Liu, Miao; Ceder, Gerbrand; Haranczyk, Maciej; Persson, Kristin A.

doi:10.1021/acs.jpclett.7b03199

Title: Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

Journal Article · Mon Jan 22 00:00:00 EST 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b03199· OSTI ID:1422650

; Hannah, Daniel C.; Rong, Ziqin ^[1];

; Ceder, Gerbrand ^[2];

; Persson, Kristin A. ^[2]

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

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.

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Research Organization:: National Energy Research Scientific Computing Center, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: EDCBEE; 3F-31144; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1422650

Alternate ID(s):: OSTI ID: 1508582; OSTI ID: 1530332

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Vol. 9 Journal Issue: 3; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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