Search

Inthis study, a new ReaxFF reactive force field has been developed todescribe reactions in Ti/O/Cl/H materials. This force field was appliedto etching simulations for titanium metal and titanium dioxide withchlorine and hydrogen chloride gases. The ReaxFF force field parametersare fitted against a quantum mechanical (QM) training set containingstructures and energies related to bond dissociations, angle and dihedraldistortions, and reactions between titanium and chlorine gases aswell as heats of formation of TiClxcrystals.These newly developed Ti–Cl force field parameters were combinedwith a recently developed Ti–O–H force field. ReaxFFaccurately reproduces the QM training set for structures and energeticsof small clusters and TiClxcrystals.In the etching simulations, titanium and titanium dioxide slab modelswith chlorine and hydrogen chloride gases were used in molecular dynamicssimulations. The etching ratio between HCl and Cl2arecompared to experimental results, and satisfactory results are obtained,indicating that this ReaxFF extension provides a useful tool for studyingthe atomistic-scale details of the etching process. [ABSTRACT FROM AUTHOR]