Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions.

@article{Legrain2015ComparisonOA,
  title={Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions.},
  author={Fleur Legrain and Oleksandr I Malyi and Clas Persson and Sergei Manzhos},
  journal={The Journal of chemical physics},
  year={2015},
  volume={143 20},
  pages={204701}
}
We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between α and β Sn. Mg doping at low concentration is found to stabilize the β phase. On the contrary, Li and Na doping is shown to reverse the stability of the phases at room temperature: Li/Na-doped α-Sn is more stable than Li/Na-doped β-Sn up to a temperature of around 380/400 K. This may rationalize the formation of α-Sn upon lithiation and delithiation of β-Sn anodes… CONTINUE READING