Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical–mechanical polishing process of SiO2 surface by CeO2 particle

Our tight-binding quantum chemical molecular dynamics method was applied to the investigations on the mechano-chemical reaction dynamics during the chemical–mechanical polishing (CMP) process of SiO2 surface by CeO2 particle. The mechanical forces introduced by the CeO2 particle were found to accelerate the chemical reactions at the CeO2–SiO2 interface. The time profile of the bond population and atomic charges reveals the mechanism of the mechano-chemical reaction dynamics during the CMP process. The electronic states change from Ce4+ to Ce3+ was observed during the CMP process and this reduction reaction is related to the specific characteristics of the Ce element, which has two oxidation states, Ce3+ and Ce4+. Finally, we concluded that our tight-binding quantum chemical molecular dynamics method is an effective tool to clarify the mechano-chemical reaction dynamics during the CMP process, because these investigations cannot be realized by the conventional first-principles calculation and classical molecular dynamics method