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Gorbatov, O. I., Stroev, A. Y., Gornostyrev, Y. N. N. & Korzhavyi, P. A. (2019). Effective cluster interactions and pre-precipitate morphology in binary Al-based alloys. Acta Materialia, 179, 70-84
Open this publication in new window or tab >>Effective cluster interactions and pre-precipitate morphology in binary Al-based alloys
2019 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 179, p. 70-84Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD, 2019
Keywords
Aluminium-based alloys, Guinier-Preston zones, Ab initio based modeling
National Category
Materials Engineering
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-262770 (URN)10.1016/j.actamat.2019.08.011 (DOI)000488417400007 ()2-s2.0-85070954777 (Scopus ID)
Note

QC 20191022

Available from: 2019-10-22 Created: 2019-10-22 Last updated: 2019-11-26Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. N. & Korzhavyi, P. . (2018). Ab-initio based search for late blooming phase compositions in iron alloys. Journal of Nuclear Materials, 509, 225-236
Open this publication in new window or tab >>Ab-initio based search for late blooming phase compositions in iron alloys
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2018 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, p. 225-236Article in journal (Refereed) Published
Abstract [en]

We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn-6(Ni,Fe)(16)(Si,P)(7) having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Iron alloys, ab initio calculations, Solute clusters, Precipitate phases
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-234563 (URN)10.1016/j.jnucmat.2018.06.028 (DOI)000442483300026 ()2-s2.0-85049458637 (Scopus ID)
Funder
Swedish Nuclear Fuel and Waste Management Company, SKBVinnova
Note

QC 20180919

Available from: 2018-09-19 Created: 2018-09-19 Last updated: 2019-08-20Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. & Korzhavyi, P. . (2018). End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions. Data in Brief, 20, 1018-1022
Open this publication in new window or tab >>End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
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2018 (English)In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed) Published
Abstract [en]

The article presents ab initio calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article “Ab-initio based search for late blooming phase compositions in iron alloys” (Hosseinzadeh et al., 2018) [1].

Place, publisher, year, edition, pages
Elsevier Inc., 2018
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-236663 (URN)10.1016/j.dib.2018.08.086 (DOI)000450242200152 ()2-s2.0-85053047195 (Scopus ID)
Note

Export Date: 22 October 2018; Article; Correspondence Address: Korzhavyi, P.A.; Department of Materials Science and Engineering, KTH Royal Institute of TechnologySweden; email: pavelk@kth.se; Funding details: VINNOVA; Funding details: SKB, Svensk Kärnbränslehantering; Funding details: NSC; Funding details: 14, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Z50.31.0043, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Y26.31.0005, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: KTH, Kungliga Tekniska Högskolan; Funding details: K2–2017-080; Funding details: 211; Funding text: This work has been supported by Svensk Kärnbränslehantering AB, the Swedish Nuclear Fuel and Waste Management Company (SKB). The study has been carried out at the VINNEX center Hero-m financed by the Swedish Governmental Agency for Innovation Systems (VINNOVA), Swedish Industry , and the KTH Royal Institute of Technology . The computations were partly done on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Linköping and at the Center for High Performance Computing (PDC) in Stockholm, Sweden. Ab initio calculations were carried out with support provided by the Ministry of Education and Science of the Russian Federation , Grants no. 14.Y26.31.0005 and 14.Z50.31.0043 . Analysis of theoretical data was supported by the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2–2017-080) implemented by a governmental decree dated 16 March 2013, No 211. Transparency document. QC 2018113

Available from: 2018-11-13 Created: 2018-11-13 Last updated: 2018-12-07Bibliographically approved
Stroev, A. Y., Gorbatov, O. I., Gornostyrev, Y. N. N. & Korzhavyi, P. A. (2018). Solid solution decomposition and Guinier-Preston zone formation in Al-Cu alloys: A kinetic theory with anisotropic interactions. PHYSICAL REVIEW MATERIALS, 2(3), Article ID 033603.
Open this publication in new window or tab >>Solid solution decomposition and Guinier-Preston zone formation in Al-Cu alloys: A kinetic theory with anisotropic interactions
2018 (English)In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 2, no 3, article id 033603Article in journal (Refereed) Published
Abstract [en]

Using methods of statistical kinetic theory parametrized with first-principles interatomic interactions that include chemical and strain contributions, we investigated the kinetics of decomposition and microstructure formation in Al-Cu alloys as a function of temperature and alloy concentration. We show that the decomposition of the solid solution forming platelets of copper, known as Guinier-Preston (GP) zones, includes several stages and that the transition from GP1 to GP2 zones is determined mainly by kinetic factors. With increasing temperature, the model predicts a gradual transition from plateletlike precipitates to equiaxial ones and at intermediate temperatures both precipitate morphologies may coexist.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2018
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-225713 (URN)10.1103/PhysRevMaterials.2.033603 (DOI)000427995000001 ()2-s2.0-85054296064 (Scopus ID)
Funder
Swedish Foundation for Strategic Research , RMA11-0090
Note

QC 20180411

Available from: 2018-04-11 Created: 2018-04-11 Last updated: 2020-03-09Bibliographically approved
Bochkarev, A. S., Zamulko, S. O., Gorbatov, O. I., Sidorenko, S. I., Puschnig, P. & Ruban, A. V. (2016). A single-volume approach for vacancy formation thermodynamics calculations. Europhysics letters, 116(1), Article ID 16001.
Open this publication in new window or tab >>A single-volume approach for vacancy formation thermodynamics calculations
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2016 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 116, no 1, article id 16001Article in journal (Refereed) Published
Abstract [en]

The vacancy formation Gibbs free energy, enthalpy and entropy in fcc Al, Ag, Pd, Cu, and bcc Mo are determined by first-principles calculations using the quasi-harmonic approximation to account for vibrational contributions. We show that the Gibbs free energy can be determined with sufficient accuracy in a single-volume approach using the fixed equilibrium volume of the defect-free supercell. Although the partial contributions to the Gibbs free energy, namely, the formation enthalpy and entropy exhibit substantial errors when obtained directly in this approach, they can be computed from the Gibbs free energy using the proper thermodynamic relations. Compared to experimental data, the temperature dependence of the vacancy formation Gibbs free energy is accounted for at low temperatures, while it overestimates the measurements at high temperature, which is attributed to the neglect of anharmonic effects.

Place, publisher, year, edition, pages
EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY, 2016
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-198583 (URN)10.1209/0295-5075/116/16001 (DOI)000388369100018 ()2-s2.0-84999666597 (Scopus ID)
Note

QC 20161219

Available from: 2016-12-19 Created: 2016-12-19 Last updated: 2017-06-28Bibliographically approved
Gorbatov, O. I., Gornostyrev, Y. N. N., Korzhavyi, P. . & Ruban, A. V. (2016). Ab initio modeling of decomposition in iron based alloys. Physics of metals and metallography, 117(13), 1293-1327
Open this publication in new window or tab >>Ab initio modeling of decomposition in iron based alloys
2016 (English)In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 117, no 13, p. 1293-1327Article in journal (Refereed) Published
Abstract [en]

This paper reviews recent progress in the field of ab initio based simulations of structure and properties of Fe-based alloys. We focus on thermodynamics of these alloys, their decomposition kinetics, and microstructure formation taking into account disorder of magnetic moments with temperature. We review modern theoretical tools which allow a consistent description of the electronic structure and energetics of random alloys with local magnetic moments that become totally or partially disordered when temperature increases. This approach gives a basis for an accurate finite-temperature description of alloys by calculating all the relevant contributions to the Gibbs energy from first-principles, including a configurational part as well as terms due to electronic, vibrational, and magnetic excitations. Applications of these theoretical approaches to the calculations of thermodynamics parameters at elevated temperatures (solution energies and effective interatomic interactions) are discussed including atomistic modeling of decomposition/clustering in Fe-based alloys. It provides a solid basis for understanding experimental data and for developing new steels for modern applications. The precipitation in Fe-Cu based alloys, the decomposition in Fe-Cr, and the short-range order formation in iron alloys with s-p elements are considered as examples.

Place, publisher, year, edition, pages
Springer, 2016
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-203843 (URN)10.1134/S0031918X16130019 (DOI)000394268400001 ()2-s2.0-85012187178 (Scopus ID)
Note

QC 20170320

Available from: 2017-03-20 Created: 2017-03-20 Last updated: 2017-11-29Bibliographically approved
Gorbatov, O. I., Delandar, A. H., Gornostyrev, Y. N., Ruban, A. V. & Korzhavyi, P. A. (2016). First-principles study of interactions between substitutional solutes in bcc iron. Journal of Nuclear Materials, 475, 140-148
Open this publication in new window or tab >>First-principles study of interactions between substitutional solutes in bcc iron
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2016 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 475, p. 140-148Article in journal (Refereed) Published
Abstract [en]

Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute-solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.

Place, publisher, year, edition, pages
Elsevier, 2016
Keywords
Ab initio calculations, Interactions, Iron, Substitutional defects
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-186909 (URN)10.1016/j.jnucmat.2016.04.013 (DOI)000377307300017 ()2-s2.0-84963625913 (Scopus ID)
Funder
Swedish Research Council for Environment, Agricultural Sciences and Spatial Planning
Note

Funding Details: SKB, Swedish Nuclear Fuel and Waste Management Company

QC 20160518

Available from: 2016-05-18 Created: 2016-05-16 Last updated: 2017-11-30Bibliographically approved
Gorbatov, O. I., Gornostyrev, Y. N. N., Korzhavyi, P. A. & Ruban, A. V. (2015). Effect of Ni and Mn on the formation of Cu precipitates in α-Fe. Scripta Materialia, 102, 11-14
Open this publication in new window or tab >>Effect of Ni and Mn on the formation of Cu precipitates in α-Fe
2015 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 102, p. 11-14Article in journal (Refereed) Published
Abstract [en]

Decomposition in bcc Fe-Cu-Ni and Fe-Cu-Mn alloys is studied using statistical thermodynamics simulations with ab initio effective interactions. It is demonstrated that magnetic state strongly affects the effective interactions in these systems, substantially increasing phase separation tendency with magnetization. Simulations show that Ni is promoting precipitation of Cu by segregating to the precipitate matrix interface, while Mn produces almost no effect distributing more homogeneously in the system. The obtained distributions of Ni and Mn are in good agreement with experimental data.

Keywords
Iron-based alloys, Fe-Cu, Precipitation, Ab initio based modeling
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-171667 (URN)10.1016/j.scriptamat.2015.01.016 (DOI)000353090600003 ()2-s2.0-84926218307 (Scopus ID)
Funder
Swedish Research Council, 15339-91505-33
Note

QC 20150813

Available from: 2015-08-13 Created: 2015-08-05 Last updated: 2017-12-04Bibliographically approved
Gorbatov, O. (2015). Theoretical investigation of copper precipitation in steel. (Doctoral dissertation). Stockholm: KTH Royal Institute of Technology
Open this publication in new window or tab >>Theoretical investigation of copper precipitation in steel
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. p. xii, 62
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-176615 (URN)978-91-7595-728-9 (ISBN)
Public defence
2015-11-13, Sal F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20151109

Available from: 2015-11-09 Created: 2015-11-09 Last updated: 2015-11-09Bibliographically approved
Serikov, V. V., Kleinerman, N. M., Vershinin, A. V., Mushnikov, N. V., Protasov, A. V., Stashkova, L. A., . . . Gornostyrev, Y. N. (2014). Formation of solid solutions of gallium in Fe-Cr and Fe-Co alloys: Mossbauer studies and first-principles calculations. Journal of Alloys and Compounds, 614, 297-304
Open this publication in new window or tab >>Formation of solid solutions of gallium in Fe-Cr and Fe-Co alloys: Mossbauer studies and first-principles calculations
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2014 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 614, p. 297-304Article in journal (Refereed) Published
Abstract [en]

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).

Keywords
Fe-Cr and Fe-Co alloys, Ga doping, Phase transformations, Mossbauer effect, Density functional theory
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-153232 (URN)10.1016/j.jallcom.2014.06.068 (DOI)000341463800049 ()2-s2.0-84904183857 (Scopus ID)
Note

QC 20141016

Available from: 2014-10-16 Created: 2014-10-03 Last updated: 2017-12-05Bibliographically approved
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Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-8629-5193

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