Electrodeposition of lithium metal on lithium anode surface, a simulation study by: Kinetic Monte Carlo-embedded atom method

• Published in: Computational materials science Vol. 192; p. 110343
• Main Authors: Ghalami Choobar, Behnam, Modarress, Hamid, Halladj, Rouein, Amjad-Iranagh, Sepideh
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-05-2021
• Subjects: Deposit morphology; Embedded-atom method; Kinetic Monte Carlo; Li metal battery; Surface diffusion; Li metal battery; Kinetic Monte Carlo; Surface diffusion; Deposit morphology; Embedded-atom method
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2021.110343

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In this paper by using Kinetic Monte Carlo (KMC) method along with the embedded atom method (EAM), the electrodeposition of lithium metal on the lithium anode surface in lithium-ion batteries (LIBs) is investigated. The purpose of this research is to demonstrate how the operating condition, of a LIB, such as temperature, electrolyte concentration, and voltage change across the Li-anode surface and electrolyte may affect the Li-anode behavior due to diffusion, deposition, crystal orientation, and double layer formation by Li-atom on the anode surface. Analyses of the obtained results and their agreement with the available experimental data confirm the validity of employed simulation procedure and indicate that surface morphology is influenced significantly by surface diffusion which is governed by hopping, bulk-atom exchange, step edge and grain boundary mechanisms, and consequently, the performance of the LIB would be controlled by the crystalline structure of the Li-anode. Considering the overall results reveals that by adjusting the LIB operating condition and modifying its anode surface chemistry, it is possible to achieve a smooth crystal structure on the Li-anode surface and prevent the formation of undesirable deposits such as Li-dendrite structures, and thereby promote the efficiency of the LIB.