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  • 1.
    Dong, Zhihua
    et al.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Li, Wei
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Chai, Guocai
    AB Sandvik Mat Technol R&D Ctr, SE-81181 Sandviken, Sweden;Linkoping Univ, Dept Management & Engn, Div Engn Mat, SE-58183 Linkoping, Sweden.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.
    Strong temperature - Dependence of Ni -alloying influence on the stacking fault energy in austenitic stainless steel2020In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 178, p. 438-441Article in journal (Refereed)
    Abstract [en]

    Using ab initio alloy theory, we calculate the impact of Ni on the stacking fault energy in austenitic stainless steel as a function of temperature. We show that the influence of Ni strongly couples with temperature. While a positive effect on the stacking fault energy is obtained at ambient temperature, the opposite negative effect is disclosed at elevated temperatures. An important rationale behind is demonstrated to be the variation of magneto-volume coupling induced by Ni alloying. The alloy influence on the finite temperature evolution of Ni impact is evaluated for elements Cr, Mo and N.

  • 2.
    Dong, Zhihua
    et al.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden; Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.
    Finite temperature magnetic properties of CrxCoyNi100-x-y medium entropy alloys from first principles2019In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 171, p. 78-82Article in journal (Refereed)
    Abstract [en]

    The magnetic structure of polymorphic Cr-Co-Ni medium entropy alloys is investigated as a function of temperature and chemical composition by ab initio calculations. Besides the thermal lattice expansion, the longitudinal spin fluctuations (LSFs) are accounted for in determining the magnetic state at finite temperature. We show that sizable local magnetic moments persist on all alloy components in the paramagnetic state for both face-centered cubic and hexagonal close-packed structures, and each alloy species exhibits particular temperature and concentration dependencies. The crucial role of LSFs for the finite temperature magnetic state and its impact on the temperature dependent elastic parameters are demonstrated.

  • 3. Hostert, Carolin
    et al.
    Music, Denis
    Kapaklis, Vassilios
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Hjörvarsson, Björgvin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Schneider, Jochen M.
    Density, elastic and magnetic properties of Co–Fe–Ta–Si metallic glasses by theory and experiment2012In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456Article in journal (Refereed)
    Abstract [en]

    Ab initio molecular dynamics simulations were employed to study the density, elastic and magnetic properties of Co–Fe–Ta–Si10 metallic glass thin films. A density of 8.03 g cm3, a Young’s modulus of 187 GPa and a volume magnetization of 0.089 lBA ˚ 3 werecalculated and validated by thin film experiments. The extensive stiffness of this glass may be related to the existence of strong(Fe,Co)–Si clusters as revealed by ab initio chemical short-range order data.

  • 4.
    Huang, Shuo
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    The chemical ordering and elasticity in FeCoNiAl1-xTix high-entropy alloys2019In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 168, p. 5-9Article in journal (Refereed)
    Abstract [en]

    First-principle alloy theory is employed to explore the ordering-induced elastic anomaly in the FeCoNiAl1-xTix (0 ≤ x ≤ 1) high-entropy alloys. The disordered and partially ordered solid solution structures are quantitatively described within unified models. A comparison is made between the elastic parameters of the hypothetical structures, and the presence of L12 phase is found to be responsible for the strong stability in shear deformation in the Ti-rich compositions. The results are in line with experimental observation, and suggest that a proper control of the ordering level can be applied for further optimization of the mechanical characteristics in high-entropy alloys.

  • 5.
    Huang, Shuo
    et al.
    Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Li, Wei
    Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Lu, Song
    Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Tian, Fuyang
    Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China..
    Shen, Jiang
    Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China..
    Holmstrom, Erik
    Sandvik Coromant R&D, S-12680 Stockholm, Sweden..
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy2015In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 108, p. 44-47Article in journal (Refereed)
    Abstract [en]

    The stacking fault energy (SFE) of paramagnetic FeCrCoNiMn high entropy alloy is investigated as a function of temperature via ab initio calculations. We divide the SFE into three major contributions: chemical, magnetic and strain parts. Structural energies, local magnetic moments and elastic moduli are used to estimate the effect of temperature on each term. The present results explain the recently reported twinning observed below room-temperature and predict the occurrence of the hexagonal phase at cryogenic conditions.

  • 6.
    Mockute, A.
    et al.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Palisaitis, J.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Alling, B.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden.;Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany..
    Berastegui, Pedro
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Broitman, E.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Naslund, L. -A
    Nedfors, N.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Lu, J.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Jensen, J.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Hultman, L.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Patscheider, J.
    EMPA, Lab Nanoscale Mat Sci, Uberlandstr 129, CH-8600 Dubendorf, Switzerland..
    Jansson, U.
    Uppsala Univ, Angstrom Lab, Dept Chem Mat, POB 583, SE-75121 Uppsala, Sweden..
    Person, P. O. A.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Rosen, J.
    Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, SE-58183 Linkoping, Sweden..
    Age hardening in (Ti1-xAlx)B2+Delta thin films2017In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 127, p. 122-126Article in journal (Refereed)
    Abstract [en]

    Thin films of (Ti0.71Al0.29)B2+1.08 have been deposited by magnetron sputtering. Post-deposition annealing at 1000 degrees C for 1 h results in increased hardness and elastic modulus, from 32 to 37 GPa and from 436 to 461 GPa, respectively. In both as-deposited and annealed states the films adhere well to the substrate, indicating no considerable internal stress. The initial high hardness is attributed to a columnar microstructure consisting of crystalline (Ti,Al)B-2 columns separated by an amorphous B matrix. The observed age hardening corresponds to phase separation within the (Ti,Al)B-2 columns including the formation of Ti-deficient crystallites within the grain interior upon annealing.

  • 7. Molina-Aldareguia, J M
    et al.
    Emmerlich, J
    Palmquist, Jens-Petter
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Hultman, L
    Kink formation around indents in laminated Ti3SiC2 thin films studied in the nanoscale2003In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 49, no 2, p. 155-160Article in journal (Refereed)
  • 8.
    Moraes, V.
    et al.
    TU Wien, Inst Mat Sci & Technol, Christian Doppler Lab Applicat Oriented Coating D, A-1060 Vienna, Austria.
    Fuger, C.
    TU Wien, Inst Mat Sci & Technol, Christian Doppler Lab Applicat Oriented Coating D, A-1060 Vienna, Austria.
    Paneta, Valentina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Applied Nuclear Physics.
    Primetzhofer, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Applied Nuclear Physics.
    Polcik, P.
    Plansee Composite Mat GmbH, D-86983 Lechbruck, Germany.
    Bolvardi, H.
    Oerlikon Balzers Surface Solut AG, Oerlikon Balzers, FL-9496 Balzers, Liechtenstein.
    Arndt, M.
    Oerlikon Balzers Surface Solut AG, Oerlikon Balzers, FL-9496 Balzers, Liechtenstein.
    Riedl, H.
    TU Wien, Inst Mat Sci & Technol, Christian Doppler Lab Applicat Oriented Coating D, A-1060 Vienna, Austria;TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Mayrhofer, P. H.
    TU Wien, Inst Mat Sci & Technol, Christian Doppler Lab Applicat Oriented Coating D, A-1060 Vienna, Austria;TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Substoichiometry and tantalum dependent thermal stability of alpha-structured W-Ta-B thin films2018In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 155, p. 5-10Article in journal (Refereed)
    Abstract [en]

    Physical vapor deposited (PVD) WB2 thin films crystallize in the alpha-AIB(2)-prototype structure rather than in their thermodynamically stable (omega-W2B5-z-prototype structure. Contrary to the majority of alpha-AlB2-type transition metal diborides (TMB2), alpha-WB2 exhibits a more ductile character. Combining density functional theory and sophisticated experiments, we show that the stability of alpha-WB2 thin films is basically influenced by point defects such as vacancies present in PVD materials. With the help of alpha-TaB2 (one of the most ductile TMB2 with high preference for alpha-AlB2-type), the thermally driven decomposition and phase transformation of alpha-W1-xTaxB2-z to the omega-W2B5-z-type can be shifted to temperatures above 1200 degrees C.

  • 9.
    Riedl, H.
    et al.
    TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Glechner, T.
    TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Wojcik, T.
    TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Koutna, N.
    TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Kolozsvari, S.
    Plansee Composite Mat GmbH, D-86983 Lechbruck, Germany.
    Paneta, Valentina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Applied Nuclear Physics.
    Holec, D.
    Univ Leoben, Dept Phys Met & Mat Testing, A-8700 Leoben, Austria.
    Primetzhofer, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Applied Nuclear Physics.
    Mayrhofer, P. H.
    TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria.
    Influence of carbon deficiency on phase formation of super-hard TaCy thin films2018In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 149, p. 150-154Article in journal (Refereed)
    Abstract [en]

    Using nonreactive sputter deposition allows the preparation of single-phase fcc structured TaCy thin films over a wide compositional range with y between 0.63 and 1.04. Among this composition range, the C-deficient TaC0.78 exhibits the highest as deposited hardness of 43.4 +/- 0.65 GPa combined with the highest thermal stability. Even after vacuum annealing to 2400 degrees C, no vacancy-ordered or faulted Ta-C based phases can be detected. The stabilization of carbon deficient fcc structured TaCy near y of about 0.75, revealed the decisive character of vacancy engineered thin films materials for ultra-high temperature applications. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  • 10. Yao, J. H.
    et al.
    Hostert, C.
    Music, D.
    Frisk, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Björck, Matts
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Schneider, J. M.
    Synthesis and mechanical properties of Fe-Nb-B thin-film metallic glasses2012In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 67, no 2, p. 181-184Article in journal (Refereed)
    Abstract [en]

    Fe-Nb-B. thin-film metallic glasses (TFMGs) were synthesized via a combinatorial sputtering approach to probe the property-composition correlation. The boron content was found to dominate the mechanical properties of the TFMGs. The similar to 10% smaller strength of Fe-Nb-B TFMGs compared to existing bulk metallic glass with similar composition may be attributed to the absence of a network-like structure based on (Fe,M)(23)B-6 phase due to the extreme quenching conditions employed. 

  • 11.
    Yildiz, Ahmet Bahadir
    et al.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
    Weidow, Jonathan
    Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.
    Ryukhtin, Vasyl
    Nucl Phys Inst, Cp 130, Husinec Rez 25068, Czech Republic.
    Norgren, Susanne
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences. Sandvik, SE-12680 Stockholm, Sweden.
    Wahnstrom, Goran
    Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.
    Hedstrom, Peter
    KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
    Very-small angle neutron scattering study on grain coarsening inhibition by V-doping of WC-Co composites2019In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 173, p. 106-109Article in journal (Refereed)
    Abstract [en]

    The mechanical properties of cemented carbides can be tuned by controlling WC grain coarsening and the simultaneous growth of the binder pocket size during the sintering. So far, bulk studies considering this phenomenon are scarce, but here, we report the first very-small angle neutron scattering (VSANS) study on cemented carbides. VSANS is supplemented with electron backscatter diffraction (EBSD) and the microstructural refinement by increasing V-doping (0, 0.02, 022, and 0.76 wt%) is quantified. The capability of VSANS as a non-destructive bulk probe for cemented carbides is shown, paving way for forthcoming in-situ studies.

  • 12.
    Žguns, Pjotrs A.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Stockholm, Sweden.
    Ruban, Andrei V.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Stockholm, Sweden; Mat Ctr Leoben Forsch GmbH, Leoben, Austria.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Stockholm, Sweden.
    Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study2019In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 158, p. 126-130Article in journal (Refereed)
    Abstract [en]

    We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluoritelike) and C-type ordered oxygen-vacancy configurations [Zguns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce1-xGdxO2-x/2. 

    KeyWords Plus:GD-DOPED CERIA; X-RAY-DIFFRACTION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; OXIDE FUEL-CELLS; CEO2-GD2O3 SYSTEM; RAMAN-SPECTROSCOPY; MONTE-CARLO; IONIC-CONDUCTIVITY

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