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Dendrite Formation in Silicon and Li-Metal Anodes in Lithium-Ion Batteries

Wednesday, 3 October 2018
Universal Ballroom (Expo Center)
L. Selis and J. Seminario (Texas A&M University)
Silicon and lithium metal anode are promised anodes for the lithium-ion batteries because of their large theoretical capacity. Unfortunately, dendrite growing have extremely restricted practical application for years. The slow drift velocity of the Li-ions of approximately 1 mm/hour, makes the growth of a dendrite to take hours, nevertheless, when the Li-ion arrives to the anode, the important reactions only take approximately 1 ps. This large difference in time-scales allows us to perform a molecular dynamics simulation with a faster lithiation, so we can have important results in reasonable computational times. We performed simulations of a pre-lithiated silicon anode (Li15Si4) in a nanosized square, representing a crack of the solid electrolyte interphase, thus the electrolyte is in direct contact with the anode. We found that selected charge distributions in the anode surface helps the dendrite grow. The charge distribution in the anode surface that most favors the lithium dendrites formation are neither the strongest nor weakest charges instead the intermediate charges. We analyze the force with which the dendrites grow and the pressure that a solid electrolyte interface (SEI) would must resist to avoid cracks, and after we perform a simulation with a Li metal anode covered of a SEI of LiF already cracked, we found that have a part of the anode is cover by the SEI meanwhile other part of the anode have direct contact with the electrolyte solution favor the lithium dendrite formation and we analyze the effect of change the way to charge the battery(current constant and voltage constant) after we analyze why charge the battery in a high temperature slows down the lithium dendrite formation and the effect of charge the battery with a different C-rate, this C-rates used in this work are in the magnitude of 1010, in both anodes the electrolyte is composed of 1M LiPF6 salt solvated in ethylene carbonate (EC).