A Comparative Computational Study of Li, Na, and Mg Insertion in α-Sn Journal Article uri icon



  • ABSTRACTWe present a comparative density functional theory study of Li, Na, and Mg storage energetics and diffusion in α-Sn, including the effects of temperature (vibrations). We study several concentrations corresponding to initial stages of insertion (number densities x= 1/64, 1/32, 1/16, and 1/8) as well as the final state of charge (Li17Sn4, Na15Sn4, and Mg2Sn). While final states of charge correspond to positive anode voltages for all three types of metal, insertion energetics is favorable for insertion for Li at all concentrations studied, for Na up to the concentration of x = 3/64, and Mg insertion is thermodynamically disfavored at all x. Diffusion barriers at dilute concentrations are computed to be 0.23, 0.51, and 0.44 eV for Li, Na, and Mg, respectively. Vibrations have a noticeable and temperature-, concentration-, and dopant-type dependent effect on voltages, of the order of 0.1 eV at room temperature.

publication date

  • January 1, 2014

Date in CU Experts

  • November 4, 2020 12:07 PM

Full Author List

  • Legrain F; Malyi OI; Manzhos S

author count

  • 3

Other Profiles

International Standard Serial Number (ISSN)

  • 0272-9172

Electronic International Standard Serial Number (EISSN)

  • 1946-4274

Additional Document Info


  • 1678


  • mrss14-1678-n09-06