Figure 5
Arrhenius plot displaying the diffusion coefficient of Li (D) in pure bulk LiF (\(\textrm{LiF}\)) and with point defects of vacancy (\(\textrm{Li}_{0.9}\textrm{F}\)) and interstitial (\(\textrm{Li}_{1.1}\textrm{F}\)) types, obtained through the molecular dynamics simulations. The blue, green, and red dots represent the D values obtained using the Yun et al.44, Wang et al.46, and the proposed new ReaxFF parameterization, respectively. The drawn dashed line results from a linear regression of the coefficients using the least square method.
