Molecular dynamic simulations of Lithium Cobalt Oxide cathode materials

Mohammad Reza Zamani Kouhpanji (1), Alireza Soleimani (2)

1 Center for High Technology Materials, University of New Mexico, Albuquerque, NM 87106, USA.
2 Department of Physics, Amirkabir University of Technology, Tehran, Iran.

In the present study, we investigate the ionic diffusion, thermal properties and structural characteristics of the lithium cobalt oxide (LiCoO2) cathode materials using LAMMPS. We implemented Buckingham potential to describe the interactions between ions followed by Nose-Hoover thermostat to equilibrate the systems in a canonical ensemble (NVT). The results show that lithium ions are more thermally activated, and they present higher ionic diffusion comparing to those of oxygen and cobalt ions. Furthermore, the radial distribution function of different ions is shown to indicate the increased degree of disorders and volume expansion in the crystalline lattice, which is an important factor in the reduction of thermal transport at higher temperatures. Lastly, we calculated the partial phonon density of states (DOS) as well to differentiate the contributions to the phonon DOS from various ions.