Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF₂ Nanoparticles

The reconversion reaction in an FeF₂ nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li_1-xFe_x/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).