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Diffusive molecular dynamics simulations of lithiation of silicon nanopillars

Mendez, J. P. and Ponga, M. and Ortiz, M. (2018) Diffusive molecular dynamics simulations of lithiation of silicon nanopillars. Journal of the Mechanics and Physics of Solids, 115 . pp. 123-141. ISSN 0022-5096. http://resolver.caltech.edu/CaltechAUTHORS:20180312-142155426

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Abstract

We report diffusive molecular dynamics simulations concerned with the lithiation of Si nano-pillars, i. e., nano-sized Si rods held at both ends by rigid supports. The duration of the lithiation process is of the order of miliseconds, well outside the range of molecular dynamics but readily accessible to diffusive molecular dynamics. The simulations predict an alloy Li_(15)Si_4 at the fully lithiated phase, exceedingly large and transient volume increments up to 300% due to the weakening of Si-Si iterations, a crystalline-to-amorphous-to-lithiation phase transition governed by interface kinetics, high misfit strains and residual stresses resulting in surface cracks and severe structural degradation in the form of extensive porosity, among other effects.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.jmps.2018.03.008DOIArticle
https://www.sciencedirect.com/science/article/pii/S0022509617308803PublisherArticle
Additional Information:© 2018 Published by Elsevier Ltd. Received 30 September 2017, Revised 7 March 2018, Accepted 8 March 2018, Available online 11 March 2018. J. P. Mendez and M. Ortiz gratefully acknowledge support from the US National Science Foundation under award #1436950. M. Ponga gratefully acknowledges the support from the Natural Sciences and Engineering Research Council of Canada (NSERC) through the Discovery Grant under Award Application Number RGPIN-2016-06114 and the support of Compute Canada through the Westgrid consortium for giving access to the supercomputer grid. Section 5.2, 5.3 and 5.4 were added to the paper during the review process at the request of reviewers.
Group:GALCIT
Funders:
Funding AgencyGrant Number
NSFCMMI-1436950
Natural Sciences and Engineering Research Council of Canada (NSERC)RGPIN-2016-06114
Compute CanadaUNSPECIFIED
Subject Keywords:Li-based batteries; Li diffusion; Lithiation; Non-equilibrium statistical mechanics; Long-term diffusion simulations; Diffusive molecular dynamics
Record Number:CaltechAUTHORS:20180312-142155426
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20180312-142155426
Official Citation:J.P. Mendez, M. Ponga, M. Ortiz, Diffusive molecular dynamics simulations of lithiation of silicon nanopillars, Journal of the Mechanics and Physics of Solids, Volume 115, 2018, Pages 123-141, ISSN 0022-5096, https://doi.org/10.1016/j.jmps.2018.03.008. (http://www.sciencedirect.com/science/article/pii/S0022509617308803)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85255
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:12 Mar 2018 21:30
Last Modified:04 Apr 2018 21:56

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