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  • 1.
    Chen, Xu
    et al.
    School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China.
    Peng, Shaowen
    School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China.
    Liu, Ye
    School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China.
    Bai, Song
    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China.
    Zhang, Lin
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing, 100083, China.
    He, Shuang
    School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Qu, Xuanhui
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing, 100083, China.
    Ductility deterioration induced by L21 phase in ferritic alloy through Ti addition2023In: Journal of Materials Research and Technology, ISSN 2238-7854, Vol. 25, p. 3273-3284Article in journal (Refereed)
    Abstract [en]

    Ductility deterioration induced by L21-Ni2AlTi precipitates in the aged ferritic alloys was examined systematically by using a combination of scanning transmission electron microscope (STEM), mechanical tests and first-principles thermodynamic calculations. The experimental studies revealed that the strength and hardness of the aged Fe–10Cr–5Ni–1Al–1Ti ferritic alloy containing B2–NiAl and L21-Ni2AlTi precipitates were higher than that of the aged Fe–10Cr–5Ni–1Al ferritic alloy containing NiAl precipitates, whereas the elongation-to-failure decreased dramatically from 9.3% to 0.3% indicating an obvious ductility deterioration due to the formation of L21-Ni2AlTi precipitates. This was also confirmed by the observation of fracture transition mode from dimpled failure to cleavage failure. The first-principles calculations, concerning the precipitate/matrix interface, were carried out to provide a theoretical analysis for the ductile–brittle transition by means of empirical ductility criteria ratios G/B and (C12–C44)/B as well as cleavage energy. The cleavage energy results indicated an intrinsic brittleness of the L21-Ni2AlTi phase and the L21-Ni2AlTi/BCC-Fe interface. Our analysis revealed that the intrinsic brittleness of L21-Ni2AlTi phase and L21-Ni2AlTi/BCC-Fe interface plays a vital role in determining the deformation behavior of the aged Fe–10Cr–5Ni–1Al–1Ti alloy.

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  • 2.
    Gorbatov, Oleg
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, Magnitogorsk 455000, Russia.
    Johansson, Gustav
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Jakobsson, Adam
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Mankovsky, S.
    Department of Chemistry/Physical Chemistry, LMU Munich, Butenandtstrasse 11, D-81377 Munich, Germany.
    Ebert, H.
    Department of Chemistry/Physical Chemistry, LMU Munich, Butenandtstrasse 11, D-81377 Munich, Germany.
    Di Marco, I.
    Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790-784, Republic of Korea; Department of Physics, Pohang University of Science and Technology, Gyeongbuk 790-784, Republic of Korea; Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
    Minár, J.
    New Technologies–Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic.
    Etz, Corina
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation2021In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 104, no 17, article id 174401Article in journal (Refereed)
    Abstract [en]

    Magnetic isotropic and Dzyaloshinskii-Moriya interactions in yttrium iron garnet have been obtained byab initio fully relativistic calculations. The calculated coupling constants are in agreement with availableexperimental data. Using linear spin-wave theory, we are able to reproduce the experimental magnon spectrumincluding the spin-wave gap and stiffness. The way to calculate the exchange coupling constants using theKorringa-Kohn-Rostoker formalism for large magnetic systems such as complex oxides is discussed in detail.

  • 3.
    Gorbatov, Oleg
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia.
    Stroev, A. Yu.
    National Research Centre, Kurchatov Institute, Moscow, Russia. Moscow Institute of Physics and Technology (State University), Dolgoprudny, Moscow Region, Russia.
    Gornostyrev, Yu. N.
    Institute of Metal Physics, Ural Division RAS, Ekaterinburg, Russia. Institute of Quantum Materials Science, Ekaterinburg, Russia.
    Korzhavyi, P. A.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden. Institute of Metal Physics, Ural Division RAS, Ekaterinburg, Russia.
    Effective cluster interactions and pre–precipitate morphology in binary Al-based alloys2019In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 179, p. 70-84Article in journal (Refereed)
    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.

  • 4.
    He, Shuang
    et al.
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Peng, Ping
    School of Materials Science and Engineering, Hunan University, Changsha 410082, China.
    First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys2023In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 82, article id 102591Article in journal (Refereed)
    Abstract [en]

    Atomic interactions and phase stability in Ni-rich Ni-W alloys have been investigated by using first-principles methods and statistical thermodynamic simulations. First-principles methods have been employed to explore lattice expansion, enthalpies of formation, atomic interactions, and ordering energies of ordered as well as random structures in Ni-rich Ni-W alloys with consideration of the corresponding temperature-dependent magnetic states. It is found that atomic interactions in Ni-rich Ni-W alloys depend on alloy composition, atomic volume, and magnetic state. Nevertheless, the magnetic state of Ni greatly affects the formation enthalpies, which leads to a diverse phase separation behavior at finite temperature in Ni-rich Ni-W alloys. By using atomic interactions that reproduce the ordering energies obtained in the direct total energy calculations, our statistical thermodynamic simulations of chemical short-range order results show that fcc-based ordered D1a, D022, and Pt2Mo phases can be observed in Ni-20 at.% W, Ni-25 at.% W, and Ni-33 at.% W alloys, respectively. Moreover, the short-range order diffuse intensity and atomic stacking for aforementioned ordered phases have been analyzed, the order–disorder transition behaviors have been also investigated in detail for the Ni-rich Ni-W alloys up to 35 at.% W with comparison of current experimental results. Both magnetic state and alloy composition have the potential to induce the formation of distinct ordered phases, offering promising avenues for designing Ni-based alloys. The methodologies we used in this study can be applied to investigate the atomic interactions as well as phase stability in other alloy systems.

  • 5.
    He, Shuang
    et al.
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Tan, Qiankun
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Chen, Xu
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Liu, Ye
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Peng, Ping
    School of Materials Science and Engineering, Hunan University, Changsha 410082, China.
    First-principles study of Re-W interactions and their effects on the mechanical properties of γ/γ' interface in Ni-based single-crystal alloys2023In: Materials Today Communications, ISSN 2352-4928, Vol. 36, article id 106662Article in journal (Refereed)
    Abstract [en]

    The distribution of solutes and their interactions play a crucial role in determining the mechanical properties of the γ/γ′ interface in Ni-based single-crystal alloys. In this study, atomic interactions between Re and W and their alloying effects on the inter-phase cohesion of the γ/γ′ interface are investigated by first-principles calculations. Our results show that W atom exhibits a preference for partitioning into the γ phase, while the stability of the γ/γ′ interface can be enhanced due to the partitioning of W to the γ′ phase. Moreover, our results reveal that partitioned W atoms in the γ′ phase contribute to the strengthening of the γ/γ′ interface. Conversely, the dissolution of W atoms in the γ phase weakens the inter-phase cohesion. However, this detrimental effect can be mitigated by introducing of Re into the γ/γ′ interface. Partitioning of Re and W into separate phases yields minimal alterations in interaction energies, resulting in a notable enhancement of inter-phase cohesion when compared to the partitioning of Re and W within γ phase of the γ/γ′ interface. Additionally, the partitioning of solute atoms at the γ/γ′ interface leads to local lattice distortion and interfacial energy reduction, which contribute to the enhancement of inter-phase cohesion of the γ/γ′ interface. As a result, a model is proposed for interpretation of crack propagation at the γ/γ′ interface at the threshold region with the presence of tensile stress in Ni-based single-crystal alloys.

  • 6.
    Hosseinzadeh Delandar, A.
    et al.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Snelleby, M.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Gornostyrev, Yu. N.
    Institute of Metal Physics, Ural Division RAS.
    Korzvavyi, P.A.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    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 Mn6(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.

  • 7.
    Hosseinzadeh Delandar, Arash
    et al.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Selleby, Malin
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    Gornostyrev, Yury N.
    Institute of Metal Physics, Ural Division RAS.
    Korzhavyi, Pavel A.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology.
    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]

    he 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” (A. Hosseinzadeh Delandar et al., 2018) [1].

  • 8.
    Jacobsson, Adam
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Johansson, Gustav
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Ležaić, M.
    Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425, Jülich, Germany.
    Sanyal, B.
    Department of Physics and Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden.
    Blügel, S.
    Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425, Jülich, Germany.
    Etz, Corina
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Efficient parameterisation of non-collinear energy landscapes in itinerant magnets2022In: Scientific Reports, E-ISSN 2045-2322, Vol. 12, article id 18987Article in journal (Refereed)
    Abstract [en]

    Magnetic exchange interactions determine the magnetic groundstate, as well as magnetic excitations of materials and are thus essential to the emerging and fast evolving fields of spintronics and magnonics. The magnetic force theorem has been used extensively for studying magnetic exchange interactions. However, short-ranged interactions in itinerant magnetic systems are poorly described by this method and numerous strategies have been developed over the years to overcome this deficiency. The present study supplies a fully self-consistent method for systematic investigations of exchange interactions beyond the standard Heisenberg model. In order to better describe finite deviations from the magnetic ground state, an extended Heisenberg model, including multi-spin interactions, is suggested. Using cross-validation analysis, we show that this extended Heisenberg model gives a superior description for non-collinear magnetic configurations. This parameterisation method allows us to describe many different itinerant magnetic systems and can be useful for high-throughput calculations.

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  • 9.
    Johansson, Gustav
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Etz, Corina
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Theoretical investigation of magnons in Fe-Ga alloys2023In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 108, no 18, article id 184410Article in journal (Refereed)
    Abstract [en]

    Fe-Ga alloys show an unusually large increase in magnetostriction compared to pure Fe and are one of the most interesting Fe-based alloys for this reason. However, the origin of the large magnetostriction and its relation to the chemical ordering on the underlying bcc phase is still under debate. To gain further understanding of the extraordinary magnetoelastic characteristics of this system, we investigate the effect of Ga-concentration and ordering on the spin-wave spectra and stiffness. The magnetic interactions in the Fe-Ga alloys are obtained by ab initio electronic structure calculations and the magnon spectra are modeled using atomistic spin dynamics modeling. Our results agree with available experimental data and show softening of the magnon modes with increasing Ga-concentration and a strong reduction of the spin-wave stiffness due to atomic ordering.

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  • 10.
    Liu, Ye
    et al.
    School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China.
    Lin, Zunmin
    School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China.
    He, Shuang
    School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China.
    Zhang, Lin
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, 100083, Beijing, China; Institute of Materials Intelligent Technology, Liaoning Academy of Materials, 110004 Shenyang, China.
    Chen, Xu
    School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China.
    Tan, Qiankun
    School of Materials Science and Engineering, Xiangtan University, 411105 Xiangtan, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Peng, Ping
    School of Materials Science and Engineering, Hunan University, 410082 Changsha, China.
    Qu, Xuanhui
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, 100083, Beijing, China.
    First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment2024In: Journal of Materials Research and Technology, ISSN 2238-7854, Vol. 29, p. 1872-1886Article in journal (Refereed)
    Abstract [en]

    This study investigates the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloys with and without Helium utilizing a systematic first-principles approach. Firstly, the atomic arrangement of Y and Zr atoms at cation 18f sites in δ-(Y–Zr–O) oxide is identified, while it is found that Y4Zr3O12 exhibits a more robust formation tendency than Y2Ti2O7. Furthermore, it is noted that both Y4Zr3O12 and Y2Ti2O7 oxides demonstrate a prior ability to trap Helium compared to the bcc-Fe matrix, which leads to a substantial enhancement on the stiffness of both oxides. The elastic moduli of both Y4Zr3O12 and Y2Ti2O7 oxide exhibit a gradual increase with the growing Helium concentration. As a result, the enhanced shear modulus of oxides and sustained shear modulus of the bcc-Fe matrix collectively contribute to the overall strength of ferritic alloys under Helium environments. The findings in this work propose valuable insights for guiding critical strategies in the design of high-performance oxide-dispersion-strengthened ferritic alloys, particularly for applications in Helium environments.

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  • 11.
    Neding, Benjamin
    et al.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, Magnitogorsk, 455000, Russian Federation.
    Tseng, Jo-Chi
    College of Mechantronics and Control Engineering, Shenzhen University, Shenzhen, 518060, China; Deutsches elektronen-Synchrotron (DESY), Notkestr. 85, Hamburg, 22607, Germany.
    Hedström, Peter
    Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden.
    In Situ Bulk Observations and Ab Initio Calculations Revealing the Temperature Dependence of Stacking Fault Energy in Fe–Cr–Ni Alloys2021In: Metallurgical and Materials Transactions. A, ISSN 1073-5623, E-ISSN 1543-1940, Vol. 52, no 12, p. 5357-5366Article in journal (Refereed)
    Abstract [en]

    The dependence of stacking fault energy (γSFE) on temperature in austenitic Fe–Cr–Ni alloy powders was investigated by in situ high energy synchrotron X-ray diffraction and ab initio calculations in the temperature range from − 45 °C to 450 °C. The X-ray diffraction peak positions were used to determine the stacking fault probability and subsequently the temperature dependence of γSFE. The effect of temperature on the diffraction peak positions was found to be mainly reversible; however, recovery of dislocations occurred above about 200 °C, which also gave an irreversible contribution. Two different ab initio-based models were evaluated with respect to the experimental data. The different predictions of the models can be explained by their respective treatment of the magnetic moments for Cr and Ni, which is critical for the alloy compositions investigated. Ab initio calculations, taking longitudinal spin fluctuations (LSF) into consideration within the quasi-classical phenomenological model, predict a temperature dependence of γSFE in good agreement with the experimentally evaluated trend of increasing γSFE with increasing temperature: | Δ γSFE/ Δ T| = 0.05 mJm - 2/ K. The temperature effect on γSFE is similar for all three investigated alloys: Fe–18Cr–15Ni, Fe–18Cr–17Ni, Fe–21Cr–16Ni (wt pct), while their room temperature γSFE are evaluated to be 22, 25, 20 mJ m−2, respectively.

  • 12.
    Shmakov, I. G.
    et al.
    Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg, Russia.
    Gorbatov, Oleg
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. KTH Royal Institute of Technology, Nosov Magnitogorsk State Technical University, 455000, Magnitogorsk, Russia.
    Serikov, V. V.
    Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg, Russia.
    Kleinerman, N. M.
    Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg, Russia.
    Golovnya, O. A.
    Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg, Russia.
    Gornostyrev, Yu. N.
    Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg, 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-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.

  • 13.
    Stroev, A. Yu.
    et al.
    National Research Centre “Kurchatov Institute", Moscow, Russia.
    Gorbatov, Oleg
    KTH Royal Institute of Technology, Stockholm, Sweden;Institute of Quantum Materials Science, Ekaterinburg, Russia;Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia.
    Gornostyrev, Yu. N.
    Institute of Quantum Materials Science, Ekaterinburg, Russia;Institute of Metal Physics, Ural Division RAS, Ekaterinburg, Russia;Ural Federal University, Ekaterinburg, Russia.
    Korzhavyi, Pavel
    KTH Royal Institute of Technology, Stockholm, Sweden.
    Solid solution decomposition and Guinier-Preston zone formation in Al-Cu alloys: A kinetic theory with anisotropic interactions2018In: Physical Review Materials, E-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.

  • 14.
    Stroev, A.Yu.
    et al.
    National Research Centre ”Kurchatov Institute”, 123182, Moscow, Russia; Moscow Institute of Physics and Technology (State University), 141700, Dolgoprudny, Moscow Region, Russia.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, Magnitogorsk 455000, Russia.
    Gornostyrev, Yu.N.
    Institute of Metal Physics, Ural Division RAS, Ekaterinburg 620219, Russia.
    Korzhavyi, P. A.
    Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
    Ab-initio based modeling of precipitation in Al–(Sc,Zr) alloy. Formation and stability of a core–shell structure2023In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 218, article id 111912Article in journal (Refereed)
    Abstract [en]

    Statistical alloy theory based on the Master Equation approach with ab initio calculated interatomic interactions is employed to investigate the growth of precipitates at the early stages of solid solution decomposition, as well as the dissolution of small precipitates during the coarsening stage, upon simulated annealing of ternary Al–Sc–Zr alloys. We show, in agreement with previous studies, that the Zr alloying to Al–Sc alloys promotes the formation of core–shell nanoparticles whose structure is found to be very sensitive to the parameters characterizing the solute diffusion rates in the alloy. We demonstrate that the core–shell structure of precipitates slows down the dissolution of small particles, thus hampering the microstructure coarsening at elevated temperatures.

  • 15.
    Tan, Qiankun
    et al.
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    He, Shuang
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Chen, Xu
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Liu, Ye
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Peng, Ping
    School of Materials Science and Engineering, Hunan University, Changsha 410082, China.
    Hydrogen-enhanced decohesion mechanism of the Ni-Ni3X interfaces in precipitation-hardened Ni-based alloys2023In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 963, article id 171186Article in journal (Refereed)
    Abstract [en]

    Ni and its alloys are susceptible to hydrogen embrittlement. In this study, we investigate the phenomenon of hydrogen-enhanced decohesion at inter-phase interfaces in precipitation-hardened Ni-based alloys using a systematic first-principles approach. We demonstrate that hydrogen atoms primarily prefer to localize at the Ni3Al phase in the Ni/Ni3Al interface, while they tend to be trapped by Ni in the Ni/Ni3Nb interface. Our findings reveal that hydrogen induces inter-phase embrittlement in both the Ni/Ni3Al and Ni/Ni3Nb interfaces. Moreover, we show that the hydrogen-enhanced decohesion at these interfaces is influenced by various factors such as hydrogen pressure, hydrogen content, temperature, and strain. Finally, we discuss in detail the hydrogen-enhanced decohesion mechanisms at the Ni/Ni3Al and Ni/Ni3Nb interfaces, including their electronic structures, energy landscape of hydrogen at trapping sites, and schematics of crack propagation.

  • 16.
    Xiong, Sangqi
    et al.
    School of Materials Science and Engineering, Southeast University, Nanjing 211189, China.
    Li, Xin
    Department of Industrial and Manufacturing Engineering, Florida State University, Tallahassee, FL 32306, USA; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
    Wu, Xiangwei
    School of Materials Science and Engineering, Southeast University, Nanjing 211189, China.
    Yu, Jin
    School of Materials Science and Engineering, Southeast University, Nanjing 211189, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, Magnitogorsk 455000, Russia.
    Di Marco, Igor
    Asia Pacific Center for Theoretical Physics, Pohang, Gyeonbuk 790-784, Republic of Korea; Department of Physics, POSTECH, Pohang, Gyeonbuk 790-784, Republic of Korea; Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
    Kent, Paul R.C.
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
    Sun, Weiwei
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; Asia Pacific Center for Theoretical Physics, Pohang, Gyeonbuk 790-784, Republic of Korea; SEU-FEI Nano-Pico Center, Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing 210096, China.
    A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus2020In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 184, article id 109830Article in journal (Refereed)
    Abstract [en]

    The multicomponent Ti alloys, specifically the β-phase, have experienced a strong growth over the last decades, due to their outstanding properties of ultra-high strength and low Young’s modulus. These properties play a significant role in many aerospace and biomedical applications. Selection and optimization of multicomponent alloys is challenging due to the vast chemical and compositional space. Here we investigate the use of machine learning techniques informed by density functional calculations to guide the selection of Nb- and Zr-based Ti binary alloys. From the cubic structures obtained from high throughput calculations and literature, we identify several structures with Young’s moduli below 40 GPa. The multivariant decision tree methods provide efficient surrogate models to identify structure variables have high influences on the energetic stability and Young’s modulus. We implement a workflow of incorporating DFT provided results and machine learning method to explore the chemical and composition space of other binary and multicomponent alloys, to eventually accelerate the material design via taking advantages of identified key variables.

  • 17.
    Zhang, Lin
    et al.
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
    Wen, Yuren
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
    Liu, Ye
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Quan, Fangkai
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Han, Jiajia
    College of Materials and Fujian Provincial Key Laboratory of Materials Genome, Xiamen University, Xiamen 361005, China.
    Yang, Simin
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Chen, Xu
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    He, Shuang
    School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
    Gorbatov, Oleg I.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Chen, Xiaowei
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
    Wang, Shengxi
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
    Qu, Xuanhui
    Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
    Cr-promoted formation of B2+L21 composite nanoprecipitates and enhanced mechanical properties in ferritic alloy2023In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 243, article id 118506Article in journal (Refereed)
    Abstract [en]

    The critical role of Cr on nanoprecipitates and the mechanical property of Fe-Ni-Al-Mn ferritic steel were systematically studied in this research. The two types of nanoprecipitates in the Cr added alloy were characterized through a combination of aberration-corrected scanning transmission electron microscopy and atom probe tomography techniques. The atomic-scale structure and chemistry analysis reveal that fine globular-shaped precipitates have a B2-structure, while coarse elongated precipitates have B2+L21 composite structures. The first-principles calculations reveal that the segregation of Cr at the L21/bcc interface reduces the interface and strain energy for the nucleation of the L21-type phase. With the increasing precipitate size, the B2 structure is gradually transformed to L21 to reduce elastic strain, thereby promoting the formation of B2+L21 composite nanoprecipitate. The addition of 10 wt% Cr results in an increase of ∼275 MPa in yield strength without obvious loss of ductility. The effect of Cr on the strength mechanisms were quantitatively analyzed, revealing that the strength of the ferritic alloy mainly improved by the formation of B2+L21 composite nanoprecipitate, which is more effective than solid solution strengthening.

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