Classical and Quantum Analysis of Lithium Anodes in Nanobattery Models
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We report our studies of lithium-metal anodes as part of a nanobattery with the goal of improving conditions under which the anode material can be successfully used. This work is performed using multiscale classical and quantum mechanical calculations. Specifically, we use the classical and quantum molecular dynamics atomistic simulations with liquid and solid electrolytes of different sizes. Thus, in this effort in progress, we are focusing on the electrical properties such as polarization conductivity as well as on mechanical and chemical properties such as swelling, alloying, amorphization and speciation on the anode material and in its solid-electrolyte interphase (SEI), during the first charging cycles. The nanobattery includes most of the important components of a real battery such as the cathode, the electrolyte solution (solid or liquid), the anode, and the current collectors. External electric fields are applied under classical and quantum regimes to emulate the charging process causing the migration of the Li-ions from the cathode, drifting through the electrolyte to finally get into the anode. We immediately observed during charging of the nanobattery, how some other anodes change gradually producing cracks of the SEI and then dendrites. We obtained the drift velocity of the Li-ions during the amorphization of the anodes as the original volume of the anode increases. Our nanobattery model can be used to study the mechanisms taking place at the electrolyte and electrodes interfaces, and especially for guidance, and discovery of new materials. Our results are helping us to understand the mechanics and chemistry of future batteries, specially to prevent undesirable effects such as the cracking of the anode and dendrite formation.
