Charge Distribution and Lithium Oxide Stability Modeled by Reactive Force Field
Vjeran Gomzi, Jakov Juvančić
TL;DR
This paper introduces a new method for modeling lithium and lithium oxide charge distributions to improve battery design simulations.
Contribution
A novel ACKS2-based reactive force field is developed and optimized to better model lithium and lithium oxide structures.
Findings
The ACKS2 method improves charge distribution modeling compared to previous electronegativity equilibration methods.
The new force field successfully reproduces lithium and lithium-oxide crystal structures with vacuum layers.
Optimized parameters enhance the accuracy of theoretical atomic charge predictions.
Abstract
Understanding the reactive properties of lithium and its oxides plays an important role in the modeling and design of lithium batteries. For the investigation of reasonably large structures, the use of molecular dynamics is usually the method of choice because of its calculation efficiency. The shortcoming of this approach is that the electron distribution is approximated by parameters obtained semiempirically or approximated at different levels from first-principles calculations. A novel method based on Kohn–Sham density functional theory, approximated to the second order (ACKS2), for modeling the charge distribution has recently been introduced. The method resolves two major problems from which the previous electronegativity equilibration method suffers, although some shortcomings remain. Here, we first verify the effect that the charge calculation method has on theoretical…
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Taxonomy
TopicsAdvancements in Battery Materials · Advanced Battery Technologies Research · Semiconductor materials and devices