| 1. |
- Abrikosov, Igor A., et al.
(författare)
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Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics
- 2013
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Ingår i: TMS2013 Supplemental Proceedings. - Hoboken, NJ, USA : John Wiley & Sons. - 9781118605813 - 9781118663547 ; , s. 617-626
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Bokkapitel (refereegranskat)abstract
- Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solution.s, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss !imitations of the quasiharmonic approximation for the treatment of lattice vibrations, and present an accurate and easily extendable method to calculate free ,energies of strongly anharmonic solids. We underline the necessity to going beyond the state-of-the-art techniques for the determination of effective cluster interactions in systems exhibiting mctal-to-insulator transition, and describe a unified cluster expansion approach developed for this class of materials. Finally, we outline a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like Cr1-x,.AlxN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations ofthermodynamic properties ofmaterials.
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| 2. |
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| 3. |
- Abrikosov, Igor, 1965-
(författare)
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Ab initio modeling of materials relevant for modern energy technologies
- 2008
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Ingår i: Joint ICTP-IAEA Workshop on the Training in Basic Radiation Materials Science and its Applications to Radiation Effects Studies and Development of Advanced Radiation-Resistant Materials,2008. - Italy : Italy.
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Konferensbidrag (refereegranskat)
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| 4. |
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| 5. |
- Abrikosov, Igor, et al.
(författare)
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Competition between Magnetic Structures in the Fe-Rich FCC FeNi Alloys
- 2007
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 76:1, s. 014434-
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Tidskriftsartikel (refereegranskat)abstract
- We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc FeNi binary alloys for Ni concentrations up to 50 at. %. Calculations are carried out within density-functional theory using two complementary techniques, one based on the exact muffin-tin orbital theory within the coherent potential approximation and another one based on the projector augmented-wave method. We observe that the evolution of the magnetic structure of the alloy with increasing Ni concentration is determined by a competition between a large number of magnetic states, collinear as well as noncollinear, all close in energy. We emphasize a series of transitions between these magnetic structures, in particular we have investigated a competition between disordered local moment configurations, spin spiral states, the double layer antiferromagnetic state, and the ferromagnetic phase, as well as the ferrimagnetic phase with a single spin flipped with respect to all others. We show that the latter should be particularly important for the understanding of the magnetic structure of the Invar alloys.
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| 6. |
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| 7. |
- Abrikosov, Igor, et al.
(författare)
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Importance of Thermally Induced Magnetic Excitations in First-principles Simulations of Elastic Properties of Transition Metal Alloys
- 2012
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Ingår i: Solid State Phenomena. - 1012-0394 .- 1662-9779. ; 190, s. 291-294
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Tidskriftsartikel (refereegranskat)abstract
- We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12 face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.
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| 8. |
- 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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| 9. |
- Abrikosov, Igor, et al.
(författare)
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Magnetism in systems with reduced dimensionality and chemical disorder : the local environment effects
- 2006
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Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier. - 0304-8853 .- 1873-4766. ; 300:1, s. 211-215
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Tidskriftsartikel (refereegranskat)abstract
- We study influence of the local chemical environment, the so-called local environment effects, on the electronic structure and properties of magnetic systems with reduced dimensionality and chemical disorder, and show that they play a crucial role in a vicinity of magnetic instability. As a model, we consider Fe–Ni Invar. We present results obtained from ab initio calculations of the electronic structure, magnetic moments, and exchange interactions in random fcc Fe–Ni alloy, for a single monolayer alloy film on a Cu (0 0 1) substrate as well as in the bulk. We analyze the difference between the film and the bulk magnetization, which is found to be most pronounced for dilute alloys. We also analyze a sensitivity of the individual magnetic moments and effective exchange parameters to the local chemical environment of the atoms.
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| 10. |
- Abrikosov, Igor, 1965-
(författare)
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Magneto-structural coupling in itinerant systems
- 2008
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Ingår i: International Workshop on Ab initio Description of Iron and Steel: Magnetism and Phase Diagrams ADIS08,2008. - Germany : Garmany.
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Konferensbidrag (refereegranskat)
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