K 76 Kostenko, M. G. Relationship between Short- and Long-Range Orders in Nonstoichiometric Titanium Monoxide (TiOy) / M. G. Kostenko, A. A. Valeeva, A. A. Rempel // Journal of Experimental and Theoretical Physics. - 2010. - Vol. 111, № 5. - P786-795 : il. - Bibliogr. : p. 794 (9 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НЕСТЕХИОМЕТРИЯ -- МОНООКСИД ТИТАНА Аннотация: The relationship between the short and long range orders in various phases of nonstoichiometric titanium monoxide (TiOy) has been analyzed for the first time. The types of the local environment of lattice sites in the metal and nonmetal (oxygen) sublattices of Ti5O5, Ti3O2, Ti2O3, and Ti4O5 superstructures are described. It is established that, in phases where ordering takes place simultaneously in both sublattices, all parameters of the superstructural short range order determining the positions of atoms and vacancies in the first three coordination spheres can be uniquely expressed via the long range order parameters. If the ordering takes place only in one sublattice, then five of the six short range order parameters vanish. It is shown that, using data on the maximum absolute values of six short range order parameters and on the fractions of occupied atomic positions in titanium and oxygen sublattices, it is possible to predict the type of ordered phase expected to form in the nonstoichiometric titanium monoxide TiOy Полный текст |
K 76 Kostenko, M. G. Electrostatic Stabilization of an Ordered Phase in Titanium Monoxide / M. G. Kostenko, A. A. Rempel // Physics of the Solid State. - 2010. - vol. 52, № 4. - P776-780 : il. - Bibliogr. : p. 780 (12 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МОНООКСИД ТИТАНА -- ЭЛЕКТРОСТАТИЧЕСКАЯ СТАБИЛИЗАЦИЯ -- НЕСТЕХИОМЕТРИЯ Аннотация: 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 Полный текст |
R 74 Role of structural vacancies in the stabilization of the basic B1 structure in nonstoichiometric titanium monoxide TiO y / M. G. Kostenko, V. P. Zhukov, A. A. Valeeva, A. A. Rempel, A. V. Lukoyanov // Bulletin of the Russian Academy of Sciences: Physics. - Vol. 77, № 3. - P309-313 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЭНТАЛЬПИЯ -- МОНООКСИД ТИТАНА |