@article{31699,
  author = {Nils E. R Zimmermann and Daniel C. Hannah Hannah and Ziqin Rong and Miao Liu and Gerbrand Ceder and Maciej Haranczyk and Kristin A Persson},
  title = {Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models},
  abstract = {<p><span>We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager’s reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.</span></p>},
  year = {2018},
  journal = {The Journal of Physical Chemistry Letters},
  volume = {9},
  pages = {628 - 634},
  month = {01/2018},
  issn = {1948-7185},
  doi = {10.1021/acs.jpclett.7b03199},
  language = {eng},
}