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Crystals 2018, 8(12), 473; https://doi.org/10.3390/cryst8120473

Structural, Mechanical, and Dynamical Properties of Amorphous Li2CO3 from Molecular Dynamics Simulations

Department of Materials Science and Engineering, University of Utah, Salt Lake City, UT 84112, USA
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Received: 29 November 2018 / Revised: 15 December 2018 / Accepted: 15 December 2018 / Published: 18 December 2018
(This article belongs to the Special Issue New Materials for Li-Ion Batteries)
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Abstract

Structural, mechanical, and transport properties of amorphous Li2CO3 were studied using molecular dynamics (MD) simulations and a hybrid MD-Monte Carlo (MC) scheme. A many-body polarizable force field (APPLE&P) was employed in all simulations. Dynamic and mechanical properties of Dilithium carbonate, Li2CO3, in amorphous liquid and glassy phases were calculated over a wide temperature range. At higher temperatures, both anion and cation diffusion coefficients showed similar temperature dependence. However, below the glass transition temperature (T < 450 K) the anions formed a glassy matrix, while Li+ continued to be mobile, showing decoupling of cation and anion diffusion. The conductivity of Li+ at room temperature was estimated to be on the order of 10−6 S/cm. Mechanical analysis revealed that at room temperature the amorphous phase had a shear modulus of about 8 GPa, which was high enough to suppress Li metal dendrite growth on an electrode surface. View Full-Text
Keywords: solid electrolyte interphase; Li2CO3; Li-ion battery; molecular simulations solid electrolyte interphase; Li2CO3; Li-ion battery; molecular simulations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Ebrahiminia, M.; Hooper, J.B.; Bedrov, D. Structural, Mechanical, and Dynamical Properties of Amorphous Li2CO3 from Molecular Dynamics Simulations. Crystals 2018, 8, 473.

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