Atomistic Study of Lithium Ion Dynamics in Li12Si7

Abstract

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A systematic investigation of cycle number, temperature and electric field strength effects on Si anode

“…17 b). Under electric field, the Li-ions fast diffuse along one dimensional column, which agrees with experimental result of quasi-one dimensional diffusion channel in disordered Si electrode [57,58]. The diffusion induced by electric field strength dominates the Li-ion motion due to that electric field strength depends upon the extent of the electrochemical charge transfer in unit time [58,59].…”

Solid-State NMR to Study Translational Li Ion Dynamics in Solids with Low-Dimensional Diffusion Pathways

“…Our experimental findings were recently corroborated in a dedicated atomistic study using density functional theory by Shi et al, see Ref. [61].…”

Atomistic Diffusion Pathways of Lithium Ions in Crystalline Lithium Silicides fromab InitioMolecular Dynamics Simulations

“…Experimental studies on Li diffusion have been conducted for crystalline ,− as well as amorphous ,, lithium silicides. Theoretical studies include nudged elastic band (NEB) calculations of the diffusion of a single Li atom in crystalline − and amorphous Si (ref ) and the influence of a second adjacent Li atom − as well as NEB calculations of Li diffusion in crystalline Li x Si y (refs − ). Furthermore, ab initio molecular dynamics (AIMD) studies have been performed for crystalline , and amorphous , lithium silicides and for the mixing process of Li with crystalline ,, and amorphous Si (lithiation).…”

“…Theoretical studies include nudged elastic band (NEB) calculations of the diffusion of a single Li atom in crystalline − and amorphous Si (ref ) and the influence of a second adjacent Li atom − as well as NEB calculations of Li diffusion in crystalline Li x Si y (refs − ). Furthermore, ab initio molecular dynamics (AIMD) studies have been performed for crystalline , and amorphous , lithium silicides and for the mixing process of Li with crystalline ,, and amorphous Si (lithiation). Artrith et al combined first-principles calculations and machine learning to generate amorphous Li x Si structures allowing a simulation of the amorphization during the delithiation of Li 15 Si 4 nanoparticles. , Shi et al investigated Li migration via a vacancy mechanism in Li 12 Si 7 with NEB calculations and checked the obtained energy barriers with Li mobilities in AIMD simulations .…”

“…Furthermore, ab initio molecular dynamics (AIMD) studies have been performed for crystalline , and amorphous , lithium silicides and for the mixing process of Li with crystalline ,, and amorphous Si (lithiation). Artrith et al combined first-principles calculations and machine learning to generate amorphous Li x Si structures allowing a simulation of the amorphization during the delithiation of Li 15 Si 4 nanoparticles. , Shi et al investigated Li migration via a vacancy mechanism in Li 12 Si 7 with NEB calculations and checked the obtained energy barriers with Li mobilities in AIMD simulations . Gruber et al performed NEB calculations for the transition of Li 13 Si 4 into a metastable structure predicted by the EVO algorithm and found this transition actually taking place in AIMD simulations …”