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  • 1. Bochkarev, A. S.
    et al.
    Zamulko, S. O.
    Gorbatov, O. I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Sidorenko, S. I.
    Puschnig, P.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    A single-volume approach for vacancy formation thermodynamics calculations2016In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 116, no 1, article id 16001Article in journal (Refereed)
    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.

  • 2.
    Delandar, Arash Hosseinzadeh
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Gorbatov, O. I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187 Luleå, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000 Magnitogorsk, Russia.
    Selleby, Malin
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Gornostyrev, Y. N.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions2018In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed)
    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].

  • 3.
    Delandar, Arash Hosseinzadeh
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Gorbatov, O. I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187, Luleå, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000, Magnitogorsk, Russia.
    Selleby, Malin
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Gornostyrev, Yu. N.
    Ryssland.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. National University of Science and Technology ”MISiS”, 119049, Moscow, Russia.
    Ab-initio based search for late blooming phase compositions in iron alloys2018In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, p. 225-236Article in journal (Refereed)
    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.

  • 4.
    Gorbatov, O. I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Quantum Materials Science, Russian Federation; Nosov Magnitogorsk State Technical University, Russian Federation.
    Gornostyrev, Yu. N.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Metal Physics, Russian Federation.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Materials Center Leoben Forschung GmbH, Austria.
    Ab initio modeling of decomposition in iron based alloys2016In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 117, no 13, p. 1293-1327Article in journal (Refereed)
    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.

  • 5. Gorbatov, O. I.
    et al.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Gornostyrev, Yu. N.
    Vacancy-solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations2011In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 419, no 1-3, p. 248-255Article in journal (Refereed)
    Abstract [en]

    Vacancy-solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green's function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc-Cu), and 4d (Y-Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy-solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.

  • 6.
    Gorbatov, Oleg
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Theoretical investigation of copper precipitation in steel2015Doctoral thesis, comprehensive summary (Other academic)
  • 7.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Quantum Materials Science, Russian Federation; Nosov Magnitogorsk State Technical University, Russian Federation.
    Delandar, Arash Hosseinzadeh
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Gornostyrev, Y. N.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. ENHETEN EGENSKAPER.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    First-principles study of interactions between substitutional solutes in bcc iron2016In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 475, p. 140-148Article in journal (Refereed)
    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.

  • 8.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Nosov Magnitogorsk State Technical University, Russian Federation.
    Gornostyrev, Y. N.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Metal Physics, Russian Federation.
    Many-body mechanism of Guinier-Preston zones stabilization in Al–Cu alloys2017In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 138, p. 130-133Article in journal (Refereed)
    Abstract [en]

    Thermodynamics and atomic structures of pre-precipitates in dilute Al–Cu alloys are studied using Metropolis Monte Carlo simulations with many-body effective cluster interactions that have been systematically derived from ab initio supercell calculations. We show that many-body interactions, including the contributions due to lattice relaxations around the solute atoms, are mainly responsible for the formation of metastable planar atomic arrangements known as Guinier-Preston zones. Interaction terms up to four-body clusters are shown to be necessary to correctly reproduce the structures and temperatures of pre-precipitation in Al–Cu solid solutions.

  • 9.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Quantum Materials Science, Russian Federation.
    Gornostyrev, Yu. N.
    Institute of Quantum Materials Science, Russian Federation.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Institute of Metal Physics, Russian Federation .
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Materials Center Leoben, Austria .
    Effect of Ni and Mn on the formation of Cu precipitates in α-Fe2015In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 102, p. 11-14Article in journal (Refereed)
    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.

  • 10.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Lomaev, I. L.
    Gornostyrev, Yu. N.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Furrer, D.
    Venkatesh, V.
    Novikov, D. L.
    Burlatsky, S. F.
    Effect of composition on antiphase boundary energy in Ni3Al based alloys: Ab initio calculations2016In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 22, article id 224106Article in journal (Refereed)
    Abstract [en]

    The effect of composition on the antiphase boundary (APB) energy of Ni-based L1(2)-ordered alloys is investigated by ab initio calculations employing the coherent potential approximation. The calculated APB energies for the {111} and {001} planes reproduce experimental values of the APB energy. The APB energies for the nonstoichiometric gamma' phase increase with Al concentration and are in line with the experiment. The magnitude of the alloying effect on the APB energy correlates with the variation of the ordering energy of the alloy according to the alloying element's position in the 3d row. The elements from the left side of the 3d row increase the APB energy of the Ni-based L1(2)-ordered alloys, while the elements from the right side slightly affect it except Ni. The way to predict the effect of an addition on the {111} APB energy in a multicomponent alloy is discussed.

  • 11.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.
    Okatov, S. V.
    Gornostyrev, Yu N.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.
    Effect of magnetism on the solubility of 3d elements in BCC iron: Results of first-principle investigations2013In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 114, no 8, p. 642-653Article in journal (Refereed)
    Abstract [en]

    The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3d elements is their electronic structure. The energy of the solution, mixing, and effective interatomic interactions vary regularly depending on the position of the element in the Periodic Table and on the magnetic state of the matrix. In some cases, depending on the magnetic state, changes in these quantities lead to the violation of the Hume-Rothery rules that determine the solubility of substitutional elements in alloys. The results obtained help us to understand the microscopic mechanisms that determine the solubility of alloying elements and their effect on the phase stability and structural state of steels.

  • 12.
    Gorbatov, Oleg I.
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
    Razumov, I. K.
    Gornostyrev, Yu N.
    Razumovskiy, Vsevolod I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
    Role of magnetism in Cu precipitation in alpha-Fe2013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 17, p. 174113-Article in journal (Refereed)
    Abstract [en]

    The temperature-dependent solubility of Cu in alpha-Fe and initial stages of Cu precipitation are investigated in first-principles calculations and statistical thermodynamic and kinetic modeling based on ab initio effective interactions. We demonstrate that the weakening of the phase separation tendency with increasing temperature, especially close to the magnetic phase transition, is related to the strong dependence of the "chemical" interactions on the global magnetic state. At the same time, our calculations demonstrate that the vibrational contribution obtained in the quasiharmonic approximation is relatively small for temperatures near the Curie point. The results of Monte Carlo simulations of Cu solubility and clustering are in good agreement with experimental data.

  • 13.
    He, Shuang
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Hunan University, China.
    Peng, Ping
    Gorbatov, Oleg I.
    Nosov Magnitogorsk State Technical University.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Materials Center Leoben Forschung GmbH, Austria.
    Effective interactions and atomic ordering in Ni-rich Ni-Re alloys2016In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 94, no 2, article id 024111Article in journal (Refereed)
    Abstract [en]

    Interatomic interactions and ordering in fcc Ni-rich Ni-Re alloys are studied by means of first-principles methods combined with statistical mechanics simulations based on the Ising Hamiltonian. First-principles calculations are employed to obtain effective chemical and strain-induced interactions, as well as ordering energies and enthalpies of formation of random and ordered Ni-Re alloys. Based on the nonmagnetic enthalpies of formation, we speculate that the type of ordering can be different in alloys with Re content less than 10 at.%. We demonstrate that effective chemical interactions in this system are quite sensitive to the alloy composition, atomic volume, and magnetic state. In statistical thermodynamic simulations, we have used renormalized interactions, which correctly reproduce ordering energies obtained in the direct total energy calculations. Monte Carlo simulations for Ni 0.91 Re 0.09   alloy show that there exists a strong ordering tendency of the (112 0)  type leading to precipitation of the D1 a   ordered structure at about 940 K. Our results for the atomic short-range order indicate, however, that the presently applied theory overestimates the strength of the ordering tendency compared to that observed in the experiment.

  • 14.
    He, Shuang
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Peng, Ping
    Gorbatov, Oleg I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Nosov Magnitogorsk State Technical University, Russia.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Materials Center Leoben Forschung GmbH, Austria.
    Interactions and phase stability in Ni-rich Ni-W alloysManuscript (preprint) (Other academic)
    Abstract [en]

    Interatomic interactions and phase transformation in Ni-rich Ni-W alloys are investigated using rst-principlesmethods and statistical thermodynamics simulations. The formation enthalpies of fcc and bcc random as wellas some fcc-based ordered structures are determined in the ferromagnetic and nonmagnetic states. The effective interactions are calculated in supercell ab initio calculations and using screened generalized perturbation method(SGPM). We find the stable fcc-based ordered structures are D1a, DO22 and Pt2Mo phases and they can be observed in the Ni-25 at.% W, Ni-25 at.% W and Ni-33 at.% W alloys, respectively. The calculated atomic short-range order results are in reasonable agreement with experiments and other theoretical investigations.

  • 15. Serikov, V. V.
    et al.
    Kleinerman, N. M.
    Vershinin, A. V.
    Mushnikov, N. V.
    Protasov, A. V.
    Stashkova, L. A.
    Gorbatov, Oleg I.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Institute of Metal Physics UB RAS, Russian Federation.
    Ruban, Andrei V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
    Gornostyrev, Yu N.
    Formation of solid solutions of gallium in Fe-Cr and Fe-Co alloys: Mossbauer studies and first-principles calculations2014In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 614, p. 297-304Article in journal (Refereed)
    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).

  • 16.
    Shmakov, I. G.
    et al.
    RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia..
    Gorbatov, Oleg I.
    KTH. Institute of Metal Physics, Ural Division RAS, Ekaterinburg, 620219, Russian Federation.
    Serikov, V. V.
    RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia..
    Kleinerman, N. M.
    RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia..
    Golovnya, O. A.
    RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia.;Ural Fed Univ, Ekaterinburg 620002, Russia..
    Gornostyrev, Yu N.
    RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia.;Ural Fed Univ, Ekaterinburg 620002, Russia.;Inst Quantum Mat Sci, Ekaterinburg 620072, Russia..
    Short-range order formation in Fe-Co alloys: NMR study and first-principles calculations2019In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 782, p. 1008-1014Article in journal (Refereed)
    Abstract [en]

    The short/long-range order formation in Fe1-x-Co-x (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 T-C and of the D0(3)-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 (C-Co < 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 D0(3)-type SRO formation in a reasonable agreement with the experiment.

  • 17.
    Stroev, A. Yu.
    et al.
    Kurchatov Inst, Natl Res Ctr, Moscow 123182, Russia.;State Univ, Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia..
    Gorbatov, O. I.
    KTH. Inst Quantum Mat Sci, Ekaterinburg 620072, Russia.;Nosov Magnitogorsk State Tech Univ, Magnitogorsk 455000, Russia..
    Gornostyrev, Yu. N.
    Inst Quantum Mat Sci, Ekaterinburg 620072, Russia.;RAS, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia.;Ural Fed Univ, Ekaterinburg 620002, Russia..
    Korzhavyi, P. A.
    KTH.
    Solid solution decomposition and Guinier-Preston zone formation in Al-Cu alloys: A kinetic theory with anisotropic interactions2018In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 2, no 3, article id 033603Article in journal (Refereed)
    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.

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