Вид документа : Статья из журнала Шифр издания : 54/S 53 Автор(ы) : Shein I. R., Ivanovskii A. L. Заглавие : First-principles study of structural, elastic and electronic properties of thorium dicarbide (ThC2) polymorphs Место публикации : Journal of Nuclear Materials. - 2009. - Vol. 393, № 1. - С. С.192-196: il. Примечания : Bibliogr. : p. 196 (23 ref.) ISSN: 0022-3115 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): дикарбид тория--полиморфизм--стехиометрия Аннотация: The comparative study of the structural, elastic, cohesive and electronic properties of three polymorphs (alfa-monoclinic, beta-tetragonal and gamma-cubic) of thorium dicarbide ThC2 is performed within the density-functional theory. The optimized atomic coordinates, lattice parameters, theoretical density , bulk moduli, compressibility , as well as electronic densities of states, electronic heat capacity and molar Pauli paramagnetic susceptibility for all ThC2 polymorphs are obtained and analyzed in comparison with available experimental data. The peculiarities of inter-atomic bonding for thorium dicarbide are discussed. Besides, we have evaluated the formation energies (Ef) of ThC2 polymorphs for different possible preparation routes (namely for the reactions with the participation of simple substances (metallic Th and graphite) or thorium monocarbide ThC and graphite). The results show that the synthesis of the ThC2 polymorphs from simple substances is more favorable – in comparison with the reactions with participation of Th monocarbide Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Ivanovskii, A. L.