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- W1969139713 abstract "The exact muffin-tin orbitals (EMTO) technique in conjunction with the coherent-potential approximation (CPA) as well as the projector-augmented-wave (PAW) method have been used to calculate the surface segregation energy of Cr at the (100) surface of Fe-rich bcc Fe-Cr alloys. We find that PAW results strongly depend on the supercell size used in the calculations. In particular, for large supercells, the surface segregation energy of Cr is positive, which means that Cr should not segregate toward the surface of diluted alloys. This is in agreement with our EMTO-CPA results as well as previous surface Green's-function calculations. However, the surface segregation energy of Cr is negative if small unit cells are used for simulations. This is in agreement with previous full-potential supercell calculations. We explain such a size dependence by a peculiar concentration dependence of interatomic interactions in ferromagnetic Fe-Cr alloys." @default.
- W1969139713 created "2016-06-24" @default.
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- W1969139713 date "2007-06-06" @default.
- W1969139713 modified "2023-09-25" @default.
- W1969139713 title "Surface segregation energy in bcc Fe-rich Fe-Cr alloys" @default.
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- W1969139713 doi "https://doi.org/10.1103/physrevb.75.245406" @default.
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