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Published June 2018 | public
Journal Article

Diffusive molecular dynamics simulations of lithiation of silicon nanopillars

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.

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.

Additional details

Created:
August 21, 2023
Modified:
October 18, 2023