Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials

Canepa, P.

doi:10.1021/acsmaterialsau.2c00057

Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials

P. Canepa; ACS Mater. Au 3, 75 (2022).

2022 Rising Stars in Materials Science

BibTeX

@article{Canepa2022pushing,
  author  = {Canepa, P.},
  title   = {{Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials}},
  journal = {ACS Materials Au},
  volume  = {3},
  pages   = {75},
  year    = {2022},
  doi     = {10.1021/acsmaterialsau.2c00057}
}

Brief summary

Linking what happens to ions at the atomic scale with what is measured in a device requires simulating long times and large systems. This perspective weighs the strengths and weaknesses of methods for simulating ion transport in energy materials, emphasising kinetic Monte Carlo, which handles disorder across several sublattices.

Full abstract

Simulation techniques are crucial to establish a firm link between phenomena occurring at the atomic scale and macroscopic observations of functional materials. Importantly, extensive sampling of space and time scales is paramount to ensure good convergence of physically relevant quantities to describe ion transport in energy materials. Here, a number of simulation methods to address ion transport in energy materials are discussed, with the pros and cons of each methodology put forward. Emphasis is given to the stochastic nature of results produced by kinetic Monte Carlo, which can adequately account for compositional disorder across multiple sublattices in solids.