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A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries

Aryanfar, Asghar and Saad, Dimitri M. and Goddard, William A., III (2021) A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries. Computational Materials Science, 187 . Art. No. 110059. ISSN 0927-0256. https://resolver.caltech.edu/CaltechAUTHORS:20201015-152733731

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Abstract

The nonuniform formation and growth of microstructures during the electrochemical charging of a battery is the main reason for the short circuit and capacity fade. The charge distribution across the micro-structure is the result of both local and global equilibrium which is a non-convex problem merely due to random placement of the atoms. As such, obtaining the charge equilibrium (QEq) is critical, since the amount of withheldcharge determines the success rate of the bond formation for the ionic species approaching the microstructure which ultimately determines the morphology of the electrochemical deposits. Herein we develop a computationally-affordable method for estimating the charge allocation within such microstructures. The cost function and the span of the charge distribution correlates very closely with the trivial method as well as a conventional method, albeit having significantly less computational cost. The method can be used for optimization in non-convex problems, specially for those of randomly-formed morphology.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.commatsci.2020.110059DOIArticle
ORCID:
AuthorORCID
Aryanfar, Asghar0000-0002-8890-077X
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2020 Elsevier. Received 4 June 2020, Revised 8 September 2020, Accepted 9 September 2020, Available online 14 October 2020. The authors would like to thank internal support from the Faculty of Engineering and Architecture at American University of Beirut. CRediT authorship contribution statement: Asghar Aryanfar: Conceptualization, Validation, Formal analysis, Investigation, Data curation, Writing - original draft, Writing - review & editing, Visualization, Funding acquisition. Dimitri M. Saad: Methodology, Resources, Software, Writing - review & editing, Supervision, Project administration. William A. Goddard III: Supervision, Project administration. Declaration of Competing Interest: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funders:
Funding AgencyGrant Number
American University of BeirutUNSPECIFIED
Subject Keywords:Charge equilibrium; Dendritic microstructures; Optimization
Record Number:CaltechAUTHORS:20201015-152733731
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20201015-152733731
Official Citation:Asghar Aryanfar, Dimitri M. Saad, William A. Goddard III, A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable Batteries, Computational Materials Science, Volume 187, 2021, 110059, ISSN 0927-0256, https://doi.org/10.1016/j.commatsci.2020.110059.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106096
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:16 Oct 2020 14:51
Last Modified:16 Oct 2020 14:51

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