Studium magnetismu hranic zrn v niklu z prvních principů

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Title in English	First principles study of magnetism at grain boundary in nickel
Authors	VŠIANSKÁ Monika ŠOB Mojmír
Year of publication	2008
Type	Article in Proceedings
Conference	Sborník doktorské konference: Víceúrovňový design pokrokových materiálů
MU Faculty or unit	Faculty of Science
Citation
Field	Physical chemistry and theoretical chemistry
Keywords	grain boundary magnetism nickel
Description	We study the geometric and magnetic structures of fully relaxed symmetrical S5(210) grain boundary (GB) in nickel. The electronic structure and total energy are calculated using the density functional theory. Full relaxation (volume and shape) is performed in order to get equilibrium structures. The behaviour of the local magnetic moments and the interlayer distance in the vicinity of GB are studied for the pure S5(210) GB in nickel as well as for the S5(210) GB in nickel with substitutionally segregated impurity (sulphur, antimony).
Related projects:	Physical and chemical properties of advanced materials and structures Theoretical studies of structure and magnetic properties of internal interfaces in metallic materials Multiscale design of advanced materials