Вид документа : Статья из журнала Шифр издания : 54/S 53 Автор(ы) : Shein I. R., Ivanovskii A. L. Заглавие : Elastic properties of mono- and polycrystallinehexagonal AlB2 – like diborides of s, p and d metalsfrom first-principles calculations Место публикации : arXiv.org, e-Print Archive, Condensed Matter. - 2008. - С. 24 pp.: il. Примечания : Bibliogr. : p. 11-15 (114 ref.) ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): упругость--дибориды металлов--керамика поликристаллическая Аннотация: We have performed accurate ab initio total energy calculations using the fullpotential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 18 stable, meta-stable and hypothetical hexagonal (AlB2 . like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2 the optimized lattice parameters, independent elastic constants (Cij), bulk modules (B), shear modules (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt-Reuss-Hill approximation), namely bulk and shear modules, compressibility (beta), Young's modules (Y), Poisson's ratio (v), Lame's coefficients (mu, lambda), are performed Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Ivanovskii, A. L.