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 ∼2 A in diameter decreased by ∼600 K. The possibility of a considerable increase in ionic conductivity over the temperature range 520–1122 K was demonstrated for nanosized LiF.