Electrostatic stabilization of an ordered phase in titanium monoxide |
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| Authors: | M G Kostenko and A A Rempel’ |
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| Institution: | (1) Department of Physics, University of Limerick, Limerick, Ireland;(2) Department of Computer and Electronic Engineering, University of Limerick, Limerick, Ireland |
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| Abstract: | 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. |
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