Mixing ReaxFF Parameters for Transition Metal Oxides Using Force-Matching Method.

Abstract We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO2)n clusters. The results indicate the refitted parameters allow to obtain much better geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures.