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).
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