| 1. |
- Abrikosov, Igor, 1965-, et al.
(författare)
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Local environment effects in random metallic alloys
- 2005. - 1
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Ingår i: The Science of Complex Alloy Phases. - USA : TMS. - 087339593X - 9780873395939 ; , s. 87-108
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- This book is published in honor of the 2005 Hume-Rothery Award Recipient, Uichiro Mizutani. It emphasizes both theoretical and experimental aspects of electronic, structural, and thermodynamic properties of complex alloy phases. Leading experts provide an assessment of our current understanding of the structural properties of complex materials, including quasicrystalline and amorphous alloys. Special emphasis is placed on our understanding of why nature is able to stabilize complex atomic arrangements and on recent results related to structurally complex alloy phases. These topics, in the spirit of the work carried out by U. Mizutani, constitute the main theme of the book
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| 2. |
- Granroth, Sari, et al.
(författare)
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Investigation of interface properties of Ni/Cu multilayers by high kinetic energy photoelectron spectroscopy
- 2009
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Ingår i: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121 .- 1550-235X. ; 80:9
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Tidskriftsartikel (refereegranskat)abstract
- High kinetic-energy photoelectron spectroscopy (HIKE) or hard x-ray photoelectron spectroscopy has been used to investigate the alloying of Ni/Cu (100) multilayers. Relative intensities of the corelevels and their chemical shifts derived from binding energy changes are shown to give precise information on physicochemical properties and quality of the buried layers. Interface roughening, including kinetic properties such as the rate of alloying, and temperature effects on the processes can be analyzed quantitatively. Using HIKE, we have been able to precisely follow the deterioration of the multilayer structure at the atomic scale and observe the diffusion of the capping layer into the multilayer structure which in turn is found to lead to a segregation in the ternary system. This is of great importance for future research on multilayered systems of this kind. Our experimental data are supplemented by first-principles theoretical calculations of the core-level shifts for a ternary alloy to allow for modeling of the influence of capping materials on the chemical shifts.
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| 3. |
- Göransson Asker, Christian, et al.
(författare)
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Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
- 2005
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 72:13
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Tidskriftsartikel (refereegranskat)abstract
- According to the so-called Janak’s theorem, the eigenstates of the Kohn-Sham Hamiltonian are given by the derivative of the total energy with respect to the occupation numbers of the corresponding one-electron states. The linear dependence of the Kohn-Sham eigenvalues on the occupation numbers is often assumed in order to use the Janak’s theorem in applications, for instance, in calculations of the core-level shifts in materials by means of the Slater-Janak transition state model. In this work first-principles density-functional theory calculations using noninteger occupation numbers for different core states in 24 different random alloy systems were carried out in order to verify the assumptions of linearity. It is found that, to a first approximation, the Kohn-Sham eigenvalues show a linear behavior as a function of the occupation numbers. However, it is also found that deviations from linearity have observable effects on the core-level shifts for some systems. A way to reduce the error with minimal increase of computational efforts is suggested.
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| 4. |
- Marten, Tobias, 1979-, et al.
(författare)
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Ab initio study of disorder broadening of core photoemission spectra in random Cu-Pd and Ag-Pd alloys
- 2005
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 72:5
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Tidskriftsartikel (refereegranskat)abstract
- A first-principles study of the effect of local environment on the electronic structure of random face-centered cubic Ag-Pd and Cu-Pd alloys is presented. The core-level shift for each atom in the equiatomic alloys is calculated and compared to experimental data. It is shown how the initial-state and final-state distributions contribute to the total broadening. We find that the initial-state and the final-state contributions together increase the broadening for the investigated core levels in Cu and Ag, whereas they cancel each other to a large degree for Pd. We also demonstrated how local lattice relaxations influence the binding energy shift. We find that relaxation does not influence the average shift, though it is able to affect the broadening of the simulated x-ray photoelectron spectroscopy spectra. © 2005 The American Physical Society.
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| 5. |
- Olovsson, Weine, et al.
(författare)
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Core-level shifts in complex metallic systems from first principle
- 2006
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Ingår i: Physica status solidi. B, Basic research. - : Wiley. - 0370-1972 .- 1521-3951. ; 243:11, s. 2447-2464
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Tidskriftsartikel (refereegranskat)abstract
- We show that core-level binding energy shifts (CLS) can be reliably calculated within density functional theory. The scheme includes both the initial (electron energy eigenvalue) as well as final state (relaxation due to core-hole screening) effects in the same framework. The results include CLS as a function of composition in substitutional random bulk and surface alloys. Sensitivity of the CLS to the local chemical environment in the bulk and at the surface is demonstrated. A possibility to use the CLS for structural determination is discussed. Finally, an extension of the model is made for Auger kinetic energy shift calculations.
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| 6. |
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| 7. |
- Olovsson, Weine, 1975-
(författare)
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Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys
- 2005
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk, as well as in nanostructured materials, have been performed within the density functional theory. The major part of the present work studies the differences between binding energies of electrons tightly bound to the atoms, the so-called core electrons (in contrast with the valence electrons), that is, core-level binding energy shift (CLS). By comparison between corresponding elemental core-levels for atoms situated in different chemical environments we obtain fundamental understanding of bonding properties of materials. The method of choice was the complete screening picture, which includes initial and final state effects on the same footing. The usefulness of CLS stems from that it is sensitive to differences in the chemical environment of an atom, which can be affected on one hand by the global composition of e.g. disordered materials, surfaces and interfaces, and on the other hand by the very local environment around an atom. Here CLSs have been obtained for both components in the fcc random alloys AgPd, CuPd, CuNi, CuPt, CuAu, PdAu, NiPd and NiPt. Moreover the model was extended to the Auger kinetic energy shift for the LMM Auger transition in AgPd alloys. Studies were also applied to the near surface and interface regions of PdMn nano structures on Pd(100), thin CuPd and AgPd films on inert Ru(0001), and at interfaces. The disorder broadening on CLS due to local environment effects was calculated in selected alloys.A part of the thesis concern investigations related to the magnetic ordering in Invar alloys, including the influence of local environment effects. A study was made for the dependence of effective exchange parameter on the electron concentration, volume and local chemical composition.
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