Figure 4
The evolution of bulk LiF simulations using reactive molecular dynamics at \({300}\,\hbox {K}\) using three ReaxFF: Yun et al.44 (a), Wang et al.46 (b), and the new reparameterization (c). The top graphs depict total energy trends (solid blue line) alongside temperature trends (solid green line), with inset plots providing detailed views of the early simulation trajectories. Conversely, the bottom panels show the time evolution of the Li-F radial distribution function (RDF). Each RDF curve is obtained by averaging the trajectory every \({0.1}\,\hbox {ps}\) and then coloured according to the simulation time indicated by the colour bar on the right. Notably, RDF curves from the literature force field resemble more systems in a liquid phase rather than a solid phase.
