Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel
| Authors | |
|---|---|
| Year of publication | 2009 |
| Type | Article in Proceedings |
| Conference | Sborník příspěvků IX. Pracovního setkání fyzikálních chemiků a elektrochemiků |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | segregation grain boundaries nickel |
| Description | We have studied segregation and embrittling potency of 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. All substitutionally segregated impurities studied are GB embrittlers in Ni. |
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