Вид документа : Статья из журнала Шифр издания : 54/I-98 Автор(ы) : Ivanovskii A. L., Medvedeva N. I., Okatov S. V. Заглавие : Effect of Al, Si, B, and C Impurities on the Electronic Structure and Bonding of Zirconium Nitride Место публикации : Inorganic Materials. - 2001. - Vol. 37, № 6. - С. P. 595-602: il. Примечания : Bibliogr. : p. 602 (12 ref.) ISSN: 0020-1685 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): нитрид циркония--алюминий--кремний--карбиды переходных металлов Аннотация: The electronic structure and bonding configuration of cubic (B1 type) ZrN-based substitutional solid solutions containing Al, Si, B, or C atoms on the Zr and/or N sites were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation. The total and partial densities of states, cohesion energy of the solid solutions, and charge states of the constituent atoms were evaluated. Interatomic interactions were analyzed using the semiempirical tight-binding method. The results were used to discuss the possible mechanisms of formation of ternary ZrN-based solid solutions and compare their chemical stability Доп.точки доступа: Medvedeva, N. I.; Медведева Надежда Ивановна; Okatov, S. V.; Окатов Сергей Владимирович; Ивановский Александр Леонидович