A Molecular Dynamics Simulation of Lithium Fluoride: Volume Phase and Nanosized Particle

The PC GAMESS package was used to obtain interionic pair potentials for lithium fluoride. A molecular dynamics simulation of the volume phase and nanosized LiF particle was performed. The temperatures of fusion and self-diffusion coefficients of the volume phase and lithium fluoride nanoparticle were found; for the volume phase, they were close to the experimental data. The temperature of fusion of a particle similar to 2 angstrom in diameter decreased by similar to 600 K. The possibility of a considerable increase in ionic conductivity over the temperature range 520-1122 K was demonstrated for nanosized LiF.