Studium segregace nečistot na hranicích zrn v niklu
| Autoři | |
|---|---|
| Rok publikování | 2009 |
| Druh | Článek ve sborníku |
| Konference | Sborník doktorské konference: Víceúrovňový design pokrokových materiálů |
| Fakulta / Pracoviště MU | |
| Citace | |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | grain boundary segregation nickel |
| Popis | We have studied segregation and embrittling potency of sp-elements of the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the S5(210) grain boundary (GB) in fcc nickel and the segregation of these impurities at the (210) free surface (FS). Full relaxation of the geometric configuration of the GB and FS without and with impurities has been performed and the effect of impurities on the distribution of magnetic moments has been analysed. We determined the embrittling potency energy from the difference between the GB and FS binding energies on the basis of the Rice-Wang model; here a positive/negative value of the embrittling potency energy means that the solute atom has the embrittling/strengthening effect on the GB. |
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