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  4. Revealing Morphology Evolution of Lithium Dendrites by Large-Scale Simulation Based on Machine Learning Force Field
 
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research article

Revealing Morphology Evolution of Lithium Dendrites by Large-Scale Simulation Based on Machine Learning Force Field

Zhang, Wentao
•
Weng, Mouyi  
•
Zhang, Mingzheng
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December 8, 2022
Advanced Energy Materials

Solving the dendrite growth problem is critical for the development of lithium metal anode for high-capacity batteries. In this work, a machine learning force field model in combination with a self-consistent continuum solvation model is used to simulate the morphology evolution of dendrites in a working electrolyte environment. The dynamic evolution of the dendrite morphology can be described in two stages. In the first stage, the energy reduction of the surface atoms induces localized reorientation of the originally single-crystal dendrite and the formation of multiple domains. In the second stage, the energy reduction of internal atoms drives the migration of grain boundaries and the slipping of crystal domains. The results indicate that the formation of multiple domains might help to stabilize the dendrite, as a higher temperature trajectory in a single crystal dendrite without domains shows a higher dendrite collapsing rate. Several possible modes of morphological evolutions are also investigated, including surface diffusion of adatoms and configuration twists from [100] exposed surfaces to [110] exposed surfaces. In summary, reducing the surface and grain boundary energy drives the morphology evolution. Based on the analysis of these driving forces, some guidelines are suggested for designing a more stable lithium metal anode.

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Type
research article
DOI
10.1002/aenm.202202892
Web of Science ID

WOS:000894593400001

Author(s)
Zhang, Wentao
•
Weng, Mouyi  
•
Zhang, Mingzheng
•
Ye, Yaokun
•
Chen, Zhefeng
•
Li, Simo
•
Li, Shunning
•
Pan, Feng
•
Wang, Lin-wang
Date Issued

2022-12-08

Publisher

WILEY-V C H VERLAG GMBH

Published in
Advanced Energy Materials
Subjects

Chemistry, Physical

•

Energy & Fuels

•

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Chemistry

•

Materials Science

•

Physics

•

active learning

•

force fields

•

large-scale simulations

•

lithium dendrites

•

machine learning

•

metal anode

•

molecular-dynamics

•

growth

•

electrodeposition

•

association

•

origin

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
December 19, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/193370
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