(Invited) Molecular Dynamics Simulations of Solid Electrolytes for Li-Ion Nanobatteries
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Silicon and metal lithium anodes are excellent alternatives for Li-ion batteries; cathodes based on sulfur are also great alternatives as well as new spinel structures. On the other hand, swelling of the anode upon lithiation causes cracks on the anode protective solid electrolyte interphase (SEI), creating channels for the electrolyte to enter and disturb the anode, leading to capacity fading, and short- or open-circuit failures; among them, the growth of lithium dendrites is one of the most important to take care due to safety issues. One possible solution to this, and perhaps the other problems, is the use of solid electrolytes. The extremely slow drift velocity of the Li-ions in a typical commercial Li-ion battery, makes the growth of a dendrite take a few hours; however, once a Li-ion arrives at an active site of the anode, it takes an extremely short time of ~1 ps to react. This large difference in time-scales allows us to perform molecular dynamics simulation of ions at much larger drift velocities, such that we can have valuable results in reasonable computational times. Therefore, we study the properties of the above new materials for electrodes and electrolytes as parts of a full nanobattery. We will show details of the electrochemistry going on at those interfaces such as the formation of a SEIs at the anode side, the inflation due to lithiation, the stress to number of bonds in the SEI relation, cracking onset relations, and the amorphization mechanism, among others.1-4REFERENCESSelis, L. A.; Seminario, J. M., Dendrite Formation in Anodes of LIB. RSC - Advances In Press.Galvez-Aranda, D. E.; Seminario, J. M., Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics. J. Electrochem. Soc. 2018, 165, A717-A730.Ponce, V.; Galvez-Aranda, D. E.; Seminario, J. M., Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations. J. Phys. Chem. C 2017, 121, 1295912971.Galvez-Aranda, D. E.; Ponce, V.; Seminario, J. M., Molecular Dynamics Simulations of the First Charge of a Li-IonSi-Anode Nanobattery. J. Mol. Model. 2017, 23, 120.
