Revisiting the domain model for lithium intercalated graphite
Materials Science
2016-12-15 v1
Abstract
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Carlo simulations. We find that the domain model is either thermodynamically or kinetically stable when compared to the standard model in stages III and II. The existence of domains in the intercalation sequence is well supported by recent high resolution transmission electron microscope observations in lithiated graphite. Moreover, we predict that such domain staging sequences leads to a wide range of diffusivity as reported in experiments.
Cite
@article{arxiv.1612.04709,
title = {Revisiting the domain model for lithium intercalated graphite},
author = {Sridevi Krishnan and Gilles Brenet and Eduardo Machado-Charry and Damien Caliste and Luigi Genovese and Thierry Deutsch and Pascal Pochet},
journal= {arXiv preprint arXiv:1612.04709},
year = {2016}
}