| 1. |
- 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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| 2. |
- 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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| 3. |
- Gorbatov, O. I., et al.
(författare)
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Effective cluster interactions and pre-precipitate morphology in binary Al-based alloys
- 2019
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Ingår i: Acta Materialia. - : PERGAMON-ELSEVIER SCIENCE LTD. - 1359-6454 .- 1873-2453. ; 179, s. 70-84
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Tidskriftsartikel (refereegranskat)abstract
- The strengthening by coherent, nano-sized particles of metastable phases (pre-precipitates) continues to be the main design principle for new high-performance aluminium alloys. To describe the formation of such pre-precipitates in Al-Cu, Al-Mg, Al-Zn, and Al-Si alloys, we carry out cluster expansions of ab initio calculated energies for supercell models of the dilute binary Al-rich solid solutions. Effective cluster interactions, including many-body terms and strain-induced contributions due to the lattice relaxations around solute atoms, are thus systematically derived. Monte Carlo and statistical kinetic theory simulations, parameterized with the obtained effective cluster interactions, are then performed to study the early stages of decomposition in the binary Al-based solid solutions. We show that this systematic approach to multi-scale modelling is capable of incorporating the essential physical contributions (usually referred to as atomic size and electronic structure factors) to the free energy, and is therefore able to correctly describe the ordering temperatures, atomic structures, and morphologies of pre-precipitates in the four studied alloy systems. reserved.
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| 4. |
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| 5. |
- Karkin, I. N., et al.
(författare)
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Effect of Ni and Al on the Decomposition Kinetics and Stability of Cu-Enriched Precipitates in Fe-Cu-Ni-Al Alloys : Results of MD plus MC Simulation
- 2021
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Ingår i: Physics of metals and metallography. - : MAIK NAUKA/INTERPERIODICA/SPRINGER. - 0031-918X .- 1555-6190. ; 122:5, s. 498-503
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Tidskriftsartikel (refereegranskat)abstract
- To understand the effects of doping elements on the formation and structure of Cu-enriched precipitates, different stages of Fe-Cu-Ni-Al alloy decomposition are studied using the combined MC + MD approach, which includes the Monte Carlo (MC) and molecular dynamics (MD) simulations. It is shown that the surface of the precipitates enriches in the doping elements at early stages of the decomposition, which is significant for the structure stability against the bcc -> 9R transition of the copper enriched precipitates.
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| 6. |
- Kar'kin, I. N., et al.
(författare)
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Kinetics of Early Decomposition Stages in Diluted bcc Fe-Cu-Ni-Al Alloy : MC plus MD Simulation
- 2019
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Ingår i: Physics of the solid state. - : PLEIADES PUBLISHING INC. - 1063-7834 .- 1090-6460. ; 61:4, s. 601-608
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Tidskriftsartikel (refereegranskat)abstract
- A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy Fe-1.5Cu-2Ni-1.5Al (at %) alloy is studied. It is shown that the formation of Cu nanoparticles surface-enriched with Ni and Al (coprecipitation mode) includes several stages: (i) the formation of clusters consisting of several Cu atoms, (ii) their enrichment with Ni and Al atoms, and (iii) redistribution of Ni and Al atoms with the formation of a surface layer providing stabilization of Cu nanoparticles. Observed structural features of segregations and their stability in Fe-Cu-Ni-Al alloys is discussed.
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| 7. |
- Kar'kin, I. N., et al.
(författare)
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Monte Carlo Simulation of the Kinetics of Decomposition and the Formation of Precipitates at Grain Boundaries of the General Type in Dilute BCC Fe-Cu Alloys
- 2017
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Ingår i: Physics of the solid state. - : MAIK NAUKA/INTERPERIODICA/SPRINGER. - 1063-7834 .- 1090-6460. ; 59:1, s. 106-113
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Tidskriftsartikel (refereegranskat)abstract
- The kinetics of decomposition of a polycrystalline Fe-Cu alloy and the formation of precipitates at the grain boundaries of the material have been investigated theoretically using the atomistic simulation on different time scales by (i) the Monte Carlo method implementing the diffusion redistribution of Cu atoms and (ii) the molecular dynamics method providing the atomic relaxation of the crystal lattice. It has been shown that, for a small grain size (D similar to 10 nm), the decomposition in the bulk of the grain is suppressed, whereas the copper-enriched precipitates coherently bound to the matrix are predominantly formed at the grain boundaries of the material. The size and composition of the precipitates depend significantly on the type of grain boundaries: small precipitates (1.2-1.4 nm) have the average composition of Fe-40 at % Cu and arise in the vicinity of low-angle grain boundaries, while larger precipitates that have sizes of up to 4 nm and the average composition of Fe-60 at % Cu are formed near grain boundaries of the general type and triple junctions.
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| 8. |
- Karkin, I. N., et al.
(författare)
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Segregation of Mg to generic tilt grain boundaries in Al : Monte Carlo modeling
- 2015
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Ingår i: Materials Physics and Mechanics. - : Institute of Problems of Mechanical Engineering. - 1605-2730 .- 1605-8119. ; 24:3, s. 201-210
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Tidskriftsartikel (refereegranskat)abstract
- The formation of equilibrium segregations at tilt grain boundaries of several different types in Al-Mg alloys has been investigated in the framework of a combined approach, which includes molecular dynamics simulation and thermodynamic Monte Carlo modeling. The concentration profile of Mg distribution in GB vicinity was calculated in dependence on the alloy concentration and temperature. We found that width of segregation on generic GB determined by feature of their structure and is match bigger in comparison with special lowenergy GB. It is shown that segregation formation is control not only energy gain due to moving solute on GB but also interaction between solute atoms; as results, maximal enrichment of GB is not exceed 25 at.%. Possible origins of the formation of extended segregation on GB in materials subjected by severe plastic deformation have been discussed.
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| 9. |
- Karkina, L. E., et al.
(författare)
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Solute-grain boundary interaction and segregation formation in Al : First principles calculations and molecular dynamics modeling
- 2016
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Ingår i: Computational materials science. - : Elsevier. - 0927-0256 .- 1879-0801. ; 112, s. 18-26
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Tidskriftsartikel (refereegranskat)abstract
- The interaction between solute atoms (Mg, Si, Ti) and grain boundaries (GBs) of different types in Al are investigated using two approaches: first principles total energy calculations and large scale atomistic simulations. We have found that both deformation (size effect) and electronic (charge transfer) mechanisms play an important role in solute-GB interaction. The deformation and electronic contributions to GB segregation energy for the considered solutes have been analyzed in dependence on the impurity and the GB type. Mg and Si atoms are calculated to segregate to GBs, while Ti atoms to repel from, GBs in Al. For the case of a symmetric special-type GB the interaction is found to be short-ranged. For a general-type GB the range of GB-solute interaction is found to be considerably longer. A method to estimate the segregation capacity of a GB has been proposed, which takes into account the solute-solute interactions, and shown to be able to correctly describe the GB enrichment in alloying elements. The features of the segregation formation in fine-grained materials produced by severe plastic deformation are discussed.
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| 10. |
- Shmakov, I. G., et al.
(författare)
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Short-range order formation in Fe-Co alloys: NMR study and first-principles calculations
- 2019
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Ingår i: Journal of Alloys and Compounds. - : Elsevier. - 0925-8388 .- 1873-4669. ; 782, s. 1008-1014
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Tidskriftsartikel (refereegranskat)abstract
- The short/long-range order formation in Fe1-x-Cox (x < 0.3) alloys has been studied by the nuclear magnetic resonance (NMR) technique, as well as ab initio based atomistic simulation. The NMR measurements show up the formation of a certain short-range order (SRO) in dilute limit above the Curie temperature TC and of the D03-type SRO (with the dominance of 3rd Co-Co nearest neighbors) in the concentration range 0.2 < x < 0.3 after quenching and subsequent annealing in the ferromagnetic state. The results of Monte Carlo simulations of binary Fe-Co alloys with ab initio interatomic interactions predict SRO in agreement with the experiment for small concentrations of Co (CCo< 0.1), while the B2-type ordering is preferable in binary alloy in the ferromagnetic state. We demonstrate that the presence of point defects (vacancies, interstitial) can change essentially the ordering in alloys with the Co content 20-30% and result in the D03-type SRO formation in a reasonable agreement with the experiment.
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