| 1. |
- Serikov, V. V., et al.
(författare)
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Formation of solid solutions of gallium in Fe-Cr and Fe-Co alloys : Mossbauer studies and first-principles calculations
- 2014
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Ingår i: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 614, s. 297-304
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Tidskriftsartikel (refereegranskat)abstract
- Investigation of Ga influence on the structure of Fe-Cr and Fe-Co alloys was performed with the use of Mossbauer spectroscopy and X-ray diffraction methods. The experimental results are compared with results of first-principles calculations of the mixing and solubility energies for Ga in an Fe-X (X = Co, Cr) alloy both in ferromagnetic and paramagnetic states. It is shown that Ga mainly goes into the solid solutions of the base alloys. In the alloys of the Fe-Cr system, doping with Ga handicaps the decomposition of solid solutions, observed in the binary alloys, and increases its stability. In the alloys with Co, Ga also favors the uniformity of solid solutions. The results of the first-principles calculations testify in favor of a preferable dissolution of Ga in the FeCo regions of a multicomponent structure rather than FeCr regions, both types of regions being in the ferromagnetic state at the temperature of annealing. The analysis of Mossbauer experiments gives some grounds to conclude that if, owing to liquation, clusterization, or initial stages of phase separation, there exist regions enriched in iron, some amount of Ga atoms prefer to enter the nearest surroundings of iron atoms, thus forming binary Fe-Ga regions (or phases).
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| 2. |
- Glazyrin, K., et al.
(författare)
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Importance of Correlation Effects in hcp Iron Revealed by a Pressure-Induced Electronic Topological Transition
- 2013
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 110:11, s. 117206-
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Tidskriftsartikel (refereegranskat)abstract
- We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mossbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.
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| 3. |
- Bogdanov, V. I., et al.
(författare)
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Chemical and deformational interactions in solid solution of carbon in nickel
- 2012
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Ingår i: Physics of metals and metallography. - 0031-918X .- 1555-6190. ; 113:9, s. 831-835
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Tidskriftsartikel (refereegranskat)abstract
- A first-principles stuy of ordering phenomena in hcp interstitial solid solutions of oxygen and nitrogen in Ti, Zr and Hf has demonstrated that the dominant contributions to the interaction energy of interstitial atoms are of chemical nature; thus, it is necessary to modify the previously established concepts about the priority role of deformational interactions in interstitial solutions. We have continued studies of the role of chemical and deformational interactions of interstitial atoms by the example of solid solutions of carbon in nickel. The results obtained also confirm a significant role of chemical interactions between carbon atoms in these solid solutions. The results were compared with the experimental data on the enthalpy of carbon dissolution in nickel and on the coefficient of solutal expansion of the lattice.
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| 4. |
- Bogdanov, V. I., et al.
(författare)
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First-principles investigations of interatomic interactions in Ni3Al alloyed by interstitial and substitutional impurities
- 2013
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Ingår i: Physics of metals and metallography. - 0031-918X .- 1555-6190. ; 114:3, s. 191-196
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations of the total energy of interstitial and substitutional solid solutions in intermetallic compound Ni3Al were performed based on methods using Vienna ab-initio simulation package (VASP). The results of the calculations for interstitial solutions of carbon in Ni3Al confirmed the priority role of chemical interactions over deformational ones for the nearest neighbors. We attempted to use first-principles methods of calculation of the deformation interaction and continuum approaching in the theory of solutions to calculate coefficients of the concentration changes of the lattice spacing. Comparison of the calculation results with experimental data of substitutional impurities in Ni3Al has shown that the proposed method can aid in the study of the distribution of impurity atoms on the sublattices of the ordered phases, intermetallic compounds. We have proposed a method of calculating the partial molar volume of impurity in interstitial solid solutions.
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| 5. |
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| 6. |
- Gorbatov, O. I., et al.
(författare)
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Role of Magnetism in the Formation of a Short-Range Order in Iron-Silicon Alloys
- 2011
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Ingår i: Journal of Experimental and Theoretical Physics. - 1063-7761 .- 1090-6509. ; 112:5, s. 848-859
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Tidskriftsartikel (refereegranskat)abstract
- The formation of a short-range order in soft magnetic Fe-Si alloys depending on the annealing temperature has been investigated theoretically and experimentally. The B2-type short-range order has been observed in samples quenched from temperatures T > T(C) (where T(C) is the Curie temperature) with the content c(Si) close to the boundary of the two-phase region. Annealing at temperatures T < T(C) for the content c(Si) >= 0.08 leads to an increase in the fraction of regions with the D0(3)-type short-range order. The mechanism of the formation of the short-range order in Fe-Si solid solutions has been analyzed by the Monte Carlo simulation with the ab initio calculated interatomic interaction parameters. It has been shown that the energy of the effective Si-Si interaction in bcc iron strongly depends on the magnetic state of the matrix. As a result, the B2-type short-range order is formed at T > T(C) and is fixed at quenching, whereas the D0(3)-type short-range order is equilibrium in the ferromagnetic state. The results reveal the decisive role of magnetism in the formation of the short-range order in Fe-Si alloys and allow the explanation of the observed structural features of the alloys depending on the composition and temperature.
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| 7. |
- Ruban, Andrei V., et al.
(författare)
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First-principles study of point defects in Ni3Al
- 2014
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Ingår i: Philosophical Magazine. - : Informa UK Limited. - 1478-6435 .- 1478-6443. ; 94:1, s. 20-34
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Tidskriftsartikel (refereegranskat)abstract
- The energetics and structural properties of native, substitutional and interstitial defects in Ni3Al have been investigated by first-principles methods. In particular, we have determined the formation energies of composition conserving defects and established that the so-called penta defect, which consists of four vacancies on Ni sublattice and Ni antisite on the Al sublattice, is the main source of vacancies in Ni3Al. We show that this is due to the strong Ni-site preference of vacancies in Ni3Al. We have also calculated the site substitution behaviour of Cu, Pd, Pt, Si, Ti, Cr, V, Nb, Ta and Mo and their effect on the concentration expansion coefficient. We show the latter information can used for an indirect estimate of the site substitution behaviour of the alloying elements. The solution energy of carbon and its effect on the lattice constant of Ni3Al have been obtained in the dilute limit in the first-principles calculations. We have also determined the chemical and strain-induced carbon-carbon interactions in the interstitial positions of Ni3Al. These interactions have been subsequently used in the statistical thermodynamic simulations of carbon ordering in Ni3Al.
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| 8. |
- Blanter, M. S., et al.
(författare)
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Ab initio Based O-O Investigation and the Snoek Relaxation in Nb-O
- 2012
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Ingår i: Diffusion and Defect Data Pt.B. - : Trans Tech Publications Inc.. - 9783037853382 ; , s. 63-68
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Konferensbidrag (refereegranskat)abstract
- It is common knowledge that interstitial-interstitial interaction influence on the Snoek relaxation. We used a computer simulation of this effect in the Nb-O alloy to test the adequacy of various models of the O-O interaction and clarify the mechanism of this effect The energy calculations in the first twelve coordination shells have been performed by the projector augmentedwave (PAW) method as implemented in the Vienna ab initio simulation package (VASP). The energies have been calculated in different ways which vary in the method of determination the energy of non-interacting O-O pairs. The energies calculated on the various variants are similar but in one case there is O-O repulsion in all first twelve coordination shells, whereas in another one can see attraction in four of twelve shells. Internal friction Q -1 was calculated as a sum of the contributions from individual interstitial atoms in different environments, each of which being assumed to be the Debye function. It is assumed that long-range interaction of oxygen atoms affects the distribution of these atoms and the energy of each interstitial atom in the octahedral interstices before a jump and after a jump. The Monte Carlo method is used for simulating short-range order of interstitial atoms and for calculating values of energy changes. Comparison of the calculated temperature and concentration dependence of the Snoek peak with the published data showed that the PAW supercell calculation of the O-O interactions in Nb describes the behavior of the interstitial solid solution adequately. It proves also that the impact of interstitial atom concentration on the Snoek relaxation is connected to the mutual attraction of these atoms.
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| 9. |
- Blanter, M. S., et al.
(författare)
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Interstitial-interstitial interactions in bcc VB group metals : Ab initio calculations
- 2013
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Ingår i: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 74:5, s. 716-722
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Tidskriftsartikel (refereegranskat)abstract
- Chemical and strain-induced interactions of oxygen and nitrogen interstitials in bcc V and Ta have been obtained for the first 12 coordination shells in the supercell first-principles calculations by the Viena ab initio simulation package (VASP). It is shown that the chemical interactions are dominating at the first several coordination shells while the strain-induced interactions become important at more distant coordination shells. The latter are in reasonable agreement with the earlier results of a microscopic phenomenological Krivoglaz-Kanzaki-Khachaturyan model (KKKM). The obtained interstitial-interstitial interactions have been used in calculations of the concentration dependence of the oxygen Snoek peak, which is in good agreement with the existing experimental data.
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| 10. |
- Blanter, M. S., et al.
(författare)
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Ordering in V-O and V-N solid solutions : Computer simulation
- 2014
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Ingår i: Bulletin of the Russian Academy of Sciences: Physics. - 1062-8738. ; 78:10, s. 1030-1034
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Tidskriftsartikel (refereegranskat)abstract
- The atomic structures of interstitial solid solutions O and N in V at relatively low concentrations O(N)/V = 1/16 or 1/8 are calculated using the Monte Carlo method. A combined model of long-range interaction between interstitial atoms is employed. The first 12 shells contain ab initio energies and the energies in shells 13–18 are calculated on the basis of a phenomenological model of deformation interaction. The ordered solid solutions are long-period structures with body-centered tetragonal crystal lattices and tetragonality c/a < 1.
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