Computational understanding of Li-ion batteries
University of California, Berkeley · Massachusetts Institute of Technology · +1 more institution
Abstract
Abstract Over the last two decades, computational methods have made tremendous advances, and today many key properties of lithium-ion batteries can be accurately predicted by first principles calculations. For this reason, computations have become a cornerstone of battery-related research by providing insight into fundamental processes that are not otherwise accessible, such as ionic diffusion mechanisms and electronic structure effects, as well as a quantitative comparison with experimental results. The aim of this review is to provide an overview of state-of-the-art ab initio approaches for the modelling of battery materials. We consider techniques for the computation of equilibrium cell voltages, 0-Kelvin…
Citation impact
- FWCI
- 28.27
- Percentile
- 100%
- References
- 145
Authors
3Topics & keywords
- Electrolyte
- Ionic bonding
- Battery (electricity)
- Context (archaeology)
- Phase diagram
- Materials science
- Amorphous solid
- Statistical physics