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  • 1.
    Sangiovanni, Davide
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Ruhr Univ Bochum, Germany.
    Klarbring, Johan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Smirnova, D.
    Ruhr Univ Bochum, Germany; Russian Acad Sci, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Gambino, Davide
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Mrovec, M.
    Ruhr Univ Bochum, Germany.
    Simak, Sergey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Superioniclike Diffusion in an Elemental Crystal: bcc Titanium2019Inngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 123, nr 10, artikkel-id 105501Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Recent theoretical investigations [A. B. Belonoshko et aL Nat. Geosci. 10, 312 (2017)] revealed the occurrence of the concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and semiempirical atomistic simulations to show that a diffusion mechanism analogous to the one predicted for bcc iron at extreme conditions is also operative and of relevance for the high-temperature bcc phase of pure Ti at ambient pressure. The mechanism entails a rapid collective movement of numerous (from two to dozens) neighbors along tangled closed-loop paths in defect-free crystal regions. We argue that this phenomenon closely resembles the diffusion behavior of superionics and liquid metals. Furthermore, we suggest that concerted migration is the atomistic manifestation of vanishingly small co-mode phonon frequencies previously detected via neutron scattering and the mechanism underlying anomalously large and markedly non-Arrhenius self-diffusivities characteristic of bcc Ti.

  • 2.
    Serbenta, V. A.
    et al.
    National Research Tomsk State University, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National Research Tomsk State University, Russia.
    Skripnyak, V. A.
    National Research Tomsk State University, Russia.
    Skripnyak, E. G.
    National Research Tomsk State University, Russia.
    Numerical Simulation of the Mechanical Behavior of Ultrafine- and Coarse-Grained Zr-Nb Alloys over a Wide Range of Strain Rates2017Inngår i: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS17), AMER INST PHYSICS , 2017, Vol. 1909, artikkel-id UNSP 020190Konferansepaper (Fagfellevurdert)
    Abstract [en]

    This paper presents the results on the development of theoretical methods of evaluation and prediction of mechanical properties of Zr-Nb alloys over a range of strain rates from 10(-3) to 10(3) s(-1). The mechanical behavior of coarse-and ultrafine-grained Zr-1Nb (E110) was investigated numerically. The ranges of strain rates and temperatures in which the mechanical behavior of Zr-1Nb alloy can be described using modified models of Johnson-Cook and Zerilli-Armstrong were defined. The results can be used in engineering analysis of designed technical systems for nuclear reactors.

  • 3.
    Sidnov, K. P.
    et al.
    National University of Science and Technology MISIS, Russia; RAS, Russia.
    Belov, D. S.
    National University of Science and Technology MISIS, Russia.
    Ponomareva, A. V.
    National University of Science and Technology MISIS, Russia.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Zharmukhambetova, A. M.
    National Research Tomsk State University, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National Research Tomsk State University, Russia.
    Barannikova, S. A.
    National Research Tomsk State University, Russia; RAS, Russia.
    Rogachev, A. S.
    National University of Science and Technology MISIS, Russia; RAS, Russia.
    Rouvimov, S.
    University of Notre Dame, IN 46556 USA.
    Mukasyan, A. S.
    University of Notre Dame, IN 46556 USA.
    Effect of alloying on elastic properties of ternary Ni-Al-Ti system: Experimental validation2016Inngår i: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 688, s. 534-541Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Using combustion synthesis approach we fabricated B2 NiAl intermetallic compound as well as quasibinary Ni(Al50Ti50) alloy, where half Al atoms are randomly substituted by transitional metal Ti. Youngs modulus for synthesized materials was measured and appeared to be 222 +/- 10 GPa for NiAl and 175 +/- 15 GPa for Ni(Al50Ti50) phases. Using first-principles simulations in the framework of the Density Functional Theory, we investigate the elastic properties of Ni(Al1-xTix) system, including single-crystal, as well as polycrystalline elastic moduli. Direct comparison of the experimental and theoretical values of the Youngs modulus demonstrates that the employed theoretical approach allows carefully predict elastic properties of NiAl-based intermetallics. In particular, we predict that alloying NiAl with Ti should increase the ductility of the intermetallic phase. (C) 2016 Elsevier B.V. All rights reserved.

  • 4.
    Skripnyak, Natalia
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National Research Tomsk State University, Russia.
    Emelyanova, E. S.
    National Research Tomsk State University, Russia.
    Skripnyak, V. A.
    National Research Tomsk State University, Russia.
    Skripnyak, E. G.
    National Research Tomsk State University, Russia.
    Damage of High-Chromium Steels under Deformation in a Wide Temperature Range2017Inngår i: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS17), AMER INST PHYSICS , 2017, Vol. 1909, artikkel-id UNSP 020200Konferansepaper (Fagfellevurdert)
    Abstract [en]

    High-chromium steels have high strength properties, corrosion properties and resistance to neutron irradiation, thereby are considered as promising steels for nuclear reactors of generation IV. The deformation and damage of high chromium steels in a wide temperature range was studied by numerical simulation method. A model was proposed to predict the deformation and damage of high chromium steels under quasi-static loading within the temperature range from 295 to 1100 K. It is shown that the ductility of high-chromium steels increases proportionally to temperature in the range from 750 to 1100 K due to the growth of alpha-phase precipitates.

  • 5.
    Skripnyak, Natalia
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Ponomareva, A. V.
    Natl Univ Sci and Technol MISIS, Russia.
    Belov, M. P.
    Natl Univ Sci and Technol MISIS, Russia.
    Abrikosov, Igor A.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys2018Inngår i: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 140, s. 357-365Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Considering Ti-V alloys with the body-centered cubic crystal lattice, a system with mechanical instability for Tirich alloys, we calculate their elastic properties using Projector Augmented Wave method and the exact muffin tin orbital method in a complete interval of V concentrations. The substitutional disorder is modeled using the special quasi-random structures technique and the coherent potential approximation. The efficiency and accuracy of the simulation techniques is analyzed, and a strategy for efficient high-throughput calculations of elastic properties of disordered alloys is proposed. Dependences of the single crystal elastic moduli on V concentration and a set ofmechanical characteristics of polycrystalline alloys are presented and discussed. The effect of V content on themechanical stabilization of the bcc Ti-V alloys is investigated. In agreement with experiment, we find that titanium-rich alloys are mechanically unstable, however the alloys becomemechanically stablewith increasing content of V in the system. We observe a nonlinear dependence of the alloys Youngs moduli in a vicinity of the mechanical stabilization and suggest that this effect can be used to design alloys with low values of the elastic moduli. (C) 2017 Elsevier Ltd. All rights reserved.

  • 6.
    Skripnyak, Natalia
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Evgeniya G.
    Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Vladimir V.
    Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Vladimir A.
    Natl Res Tomsk State Univ TSU, Russia.
    INFLUENCE OF GRAIN SIZE DISTRIBUTION ON THE MECHANICAL BEHAVIOR OF MATERIALS IN A WIDE RANGE OF STRAIN RATES2017Inngår i: PROCEEDINGS OF THE 7TH INTERNATIONAL CONFERENCE ON MECHANICS AND MATERIALS IN DESIGN (M2D2017), INEGI-FEUP , 2017, s. 1749-1762Konferansepaper (Fagfellevurdert)
    Abstract [en]

    This work compares the mechanical behavior of alloys with influence of grain size distribution on the in a wide range of strain rates. Constitutive model was proposed for describing the inelastic deformation and damage of alloys with face centered cubic and hexagonal close packed structures and distribution of grain sizes. It was shown that the dependences of the yield stress on logarithm of normalized strain rate for aluminium and magnesium alloys with a bimodal distribution of grains and coarse-grained alloys are similar. The yield stress at room temperature of the magnesium and aluminium alloy increased on 10 - 15 % in comparison with a coarse-grained alloy if the volume fracture of the UFG grains is close to the percolation threshold.

  • 7.
    Skripnyak, V. A.
    et al.
    National Research Tomsk State University, Russia; SB RAS, Russia.
    Emelyanova, E. S.
    National Research Tomsk State University, Russia.
    Sergeev, M. V.
    National Research Tomsk State University, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National Research Tomsk State University, Russia.
    Zinovieva, O. S.
    SB RAS, Russia.
    Strength and Plasticity of Fe-Cr Alloys2016Inngår i: ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, AMER INST PHYSICS , 2016, Vol. 1783, artikkel-id 020208Konferansepaper (Fagfellevurdert)
    Abstract [en]

    High-chromium steels are attractive as promising structural materials for applications in nuclear facilities. Using the multilevel modeling, yield stress values of precipitation-hardened Fe-Cr steels are predicted in the temperature range up to 1115 K and pressures up to 10 GPa. The adiabatic curve obtained demonstrates a good correlation with the experimental data for a Fe-Cr-Ni alloy in the pressure range up to 10 GPa.

  • 8.
    Skripnyak, Vladimir A.
    et al.
    National Research Tomsk State University of TSU, Russia; Russian Academic Science, Russia; National Research Tomsk Polytech University of TPU, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National Research Tomsk State University of TSU, Russia.
    Skripnyak, Evgeniya G.
    National Research Tomsk State University of TSU, Russia.
    Skripnyak, Vladimir V.
    National Research Tomsk State University of TSU, Russia; Russian Academic Science, Russia; National Research Tomsk Polytech University of TPU, Russia.
    Influence of Grain Size Distribution on the Mechanical Behavior of Light Alloys in Wide Range of Strain Rates2017Inngår i: SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AMER INST PHYSICS , 2017, Vol. 1793, artikkel-id UNSP 110001Konferansepaper (Fagfellevurdert)
    Abstract [en]

    Inelastic deformation and damage at the mesoscale level of ultrafine grained (UFG) light alloys with distribution of grain size were investigated in wide loading conditions by experimental and computer simulation methods. The computational multiscale models of representative volume element (RVE) with the unimodal and bimodal grain size distributions were developed using the data of structure researches aluminum and magnesium UFG alloys. The critical fracture stress of UFG alloys on mesoscale level depends on relative volumes of coarse grains. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in UFG partial volumes with bimodal grain size distribution. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of bimodal grain size distributions causes the increasing of UFG alloys ductility, but decreasing of the tensile strength.

  • 9.
    Skripnyak, Vladimir A.
    et al.
    Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Vladimir V.
    Natl Res Tomsk State Univ TSU, Russia.
    Skripnyak, Evgeniya G.
    Natl Res Tomsk State Univ TSU, Russia.
    DEFORMATION AND DAMAGE OF Fe-Cr STEELS IN A WIDE TEMPERATURE RANGE2017Inngår i: PROCEEDINGS OF THE 7TH INTERNATIONAL CONFERENCE ON MECHANICS AND MATERIALS IN DESIGN (M2D2017), INEGI-FEUP , 2017, s. 1763-1772Konferansepaper (Fagfellevurdert)
    Abstract [en]

    The deformation and damage of a high chromium steels in a wide temperature range was studied by numerical simulation method. A model was proposed to predict the deformation and damage of high chromium steels at a quasi-static loading within the temperature range from 295 K to 1100 K. The model takes into consideration mechanisms of hardening and softening high chromium steels in a wide temperature range. It is shown that the ductility of high-chromium steels increases proportional to temperature in the range from 750 K to 1100 K in connection with the growth of precipitates of alpha-phase.

  • 10.
    Skripnyak, Vladimir A.
    et al.
    Natl Res Tomsk State Univ, Russia.
    Skripnyak, Vladimir V.
    Natl Res Tomsk State Univ, Russia.
    Skripnyak, Evgeniya G.
    Natl Res Tomsk State Univ, Russia.
    Skripnyak, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Res Tomsk State Univ, Russia.
    MODELLING OF THE MECHANICAL RESPONSE OF Zr-Nb AND Ti-Nb ALLOYS IN A WIDE TEMPERATURE RANGE2018Inngår i: IRF2018: PROCEEDINGS OF THE 6TH INTERNATIONAL CONFERENCE ON INTEGRITY-RELIABILITY-FAILURE, INEGI-INST ENGENHARIA MECANICA E GESTAO INDUSTRIAL , 2018, s. 855-862Konferansepaper (Fagfellevurdert)
    Abstract [en]

    This article presents the results of modelling of the mechanical behaviour of biocompatible Zr-Nb and Ti-Nb alloys in the range of strain rates from 10(-3) to 10(3) s(-1) at temperatures from 297 K to 1273 K. Modification of the micro-dynamical model was proposed for the description of Zr-1Nb ultrafine grained and coarse grained alloys. It was shown that the phase transition HCP -amp;gt; BCC alloy Zr-Nb at elevated temperatures leads to a sharp changing in the resistance to plastic flow and kinetics of growth of damage. The results can be used for engineering analysis of designed constructive elements of technical and biomedical applications.

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