Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

Examined are the accuracy and transferability of the bond-order, variable-charge (BOVC) reactive force fields of the Charge-Optimized Many-Body (COMB10), ReaxFF10, and ReaxFF13, in the molecular dynamics (MD) simulations of crystalline SiO2. Compared to experimental values are the calculated properties for quartz, cristobalite, coesite, and stishovite, the pair and bond-angle distribution functions, and the α-β transition.435