Electrostatic stabilization of an ordered phase in titanium monoxide

The influence of the ordering of titanium and oxygen atoms on the Madelung energy has been studied using the computer simulation. The dependence of the Madelung constant on the crystal size for the titanium monoxide with ordered and disordered distributions of atoms and vacancies has been obtained for the first time. It has been demonstrated that the Madelung energy in the ordered titanium monoxide is considerably (by 6%) lower than that in the disordered monoxide. The electrostatic interaction between titanium and oxygen ions stabilizes the ordered phase in titanium monoxide up to high temperatures and should substantially affect the disordering processes that occur in this compound at high temperatures.