Publication details
Studium magnetismu hranic zrn v niklu z prvních principů
| Title in English | First principles study of magnetism at grain boundary in nickel |
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| Authors | |
| Year of publication | 2008 |
| Type | Article in Proceedings |
| Conference | Sborník doktorské konference: Víceúrovňový design pokrokových materiálů |
| MU Faculty or unit | |
| 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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