S 53 Shalaeva, E. V. Ab initio calculations of the stability and structural defects of the B2 CuxFe1-xAl phases [Текст] / E. V. Shalaeva, N. I. Medvedeva, I. R. Shein // Physics of the Solid State. - 2007. - Vol. 49, № 7. - С. 1253-1258. - Библиогр. : с. 1258 (25 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): АЛЮМИНИДЫ ПЕРЕХОДНЫХ МЕТАЛЛОВ -- AB INITIO РАСЧЕТЫ -- ТВЕРДЫЕ РАСТВОРЫ Аннотация: The stability of the B2 CuxFe1 –xAl phases and the energy of defect formation are studied using ab initio band calculations. For B2CuxFe1 –xAl alloys, vacancies in the 3d-metal sublattice and configurations with the minimum number of Fe–Cu bonds in the first coordination shell (including Fe antisite defects, which have a high local magnetic moment) are most stable. Complicated defect complexes with vacancies and displaced atoms, which are close to the atomic configurations of vacancy-ordered AlCu phases, can exist near the composition Cu0.875Fe0.125Al Полный текст |