| 1. |
- Pourovskii, L. V., et al.
(författare)
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Bulk ordering and surface segregation in Ni50Pt50
- 2001
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 6403:3
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Tidskriftsartikel (refereegranskat)abstract
- Interatomic interactions obtained from the effective screened generalized-perturbation method have been applied in Monte Carlo simulations to derive the bulk and surface-alloy configurations for Ni50Pt50 The calculated order-disorder transition temperature and short-range order parameters in the bulk compare well with experimental data. The surface-alloy compositions for the (111) and (110) facets above the ordering transition temperature are also found to be in a good agreement with experiments. It is demonstrated that the segregation profile at the (110) surface of NiPt is mainly caused by the unusually strong segregation of Pt into the second layer and the interlayer ordering due to large chemical nearest-neighbor interactions.
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| 2. |
- Poyurovskii, L. V., et al.
(författare)
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Application of the Monte Carlo method to the problem of surface segregation simulation
- 2001
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Ingår i: JETP Letters. - : Pleiades Publishing Ltd. - 0021-3640 .- 1090-6487. ; 73:8, s. 415-419
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Tidskriftsartikel (refereegranskat)abstract
- A generalization of the Monte Carlo method to the case of grand canonical ensemble allowing the elimination of the problem of determination of the chemical potential of alloy components was proposed. The method is particularly convenient for the calculations of surface segregations because it excludes time-consuming calculation of the temperature-dependent bulk chemical potential mu (T). The new method was used for calculating segregations at the (100), (110), and (111) surfaces of the Ni50Pd50 alloy using the Ising model with ab initio effective interatomic interaction potentials.
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| 3. |
- Smirnova, E. A., et al.
(författare)
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Origin of the asymmetric spinodal decomposition in the Al-Zn system
- 2001
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 64:2, s. 201011-201014
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Tidskriftsartikel (refereegranskat)abstract
- The Fermi surface and the phase equilibria in the Al-Zn system are studied theoretically in the framework of the density-functional theory, linear muffin-tin orbital method, and the Green's function technique. Analyzing the Fermi surfaces of the random alloys, we find a series of electronic topological transitions within the stability range of the fcc solid solution. A relation between these transitions and the phase stabilities of fee Al-Zn is established. We show that the asymmetry of the miscibility gap as well as of the mixing energy are due to the electronic topological transitions in the system.
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