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  • 1.
    Argatov, Ivan
    et al.
    Malmö University, Biofilms Research Center for Biointerfaces. Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Tech Univ Berlin, Inst Mech, Berlin, Germany.
    Kocherbitov, Vitaly
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Analysis of the minimal model for the enthalpy relaxation and recovery in glass transition: application to constant-rate differential scanning calorimetry2021In: Continuum Mechanics and Thermodynamics, ISSN 0935-1175, E-ISSN 1432-0959, Vol. 33, p. 107-123Article in journal (Refereed)
    Abstract [en]

    The so-called minimal model is formulated for describing the enthalpy relaxation and recovery in glass transition. The model is based on the Arrhenius law for the enthalpy relaxation, which uses two-dimensional parameters, namely the activation energy and the so-called pre-factor (relaxation time at relatively high temperature). A numerically effective exact analytical solution is obtained for the case of constant-rate differential scanning calorimetry. The developed model is analyzed according to the logic of the model itself without introducing additional simplifying assumptions of thermodynamic nature. For typical range of the model parameters, the resulting differential equation contains a large parameter, which offers an opportunity for the application of asymptotic and approximate techniques. A number of simple approximations have been provided for some thermodynamic quantities of interest.

  • 2.
    Barrat, Jean-Louis
    et al.
    Univ Grenoble Alpes, CNRS, LIPhy, Grenoble, France..
    Del Gado, Emanuela
    Georgetown Univ, Inst Soft Matter Synth & Metrol, Dept Phys, Washington, DC 20057 USA..
    Egelhaaf, Stefan U.
    Heinrich Heine Univ, Condensed Matter Phys Lab, D-40225 Dusseldorf, Germany..
    Mao, Xiaoming
    Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA..
    Dijkstra, Marjolein
    Univ Utrecht, Debye Inst Nanomat Sci, Soft Condensed Matter, Utrecht, Netherlands..
    Pine, David J.
    NYU, Dept Phys, New York, NY USA.;NYU, Dept Chem & Biol Engn, New York, NY USA..
    Kumar, Sanat K.
    Columbia Univ, Dept Chem Engn, Soft Matter Grp, New York, NY USA..
    Bishop, Kyle
    Columbia Univ, Dept Chem Engn, Soft Matter Grp, New York, NY USA..
    Gang, Oleg
    Columbia Univ, Dept Chem Engn, Soft Matter Grp, New York, NY USA..
    Obermeyer, Allie
    Columbia Univ, Dept Chem Engn, Soft Matter Grp, New York, NY USA..
    Papadakis, Christine M.
    Tech Univ Munich, Dept Phys, Soft Matter Phys Grp, James Franck Str 1, D-85748 Garching, Germany..
    Tsitsilianis, Constantinos
    Univ Patras, Dept Chem Engn, Patras 26500, Greece..
    Smalyukh, Ivan I.
    Univ Colorado, Dept Phys, Boulder, CO 80309 USA.;Univ Colorado, Mat Sci Engn Program, Boulder, CO 80309 USA.;Natl Renewable Energy Lab, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.;Univ Colorado, Boulder, CO 80309 USA..
    Hourlier-Fargette, Aurelie
    Univ Strasbourg, Inst Charles Sadron, CNRS, UPR22, Strasbourg, France..
    Andrieux, Sebastien
    Univ Strasbourg, Inst Charles Sadron, CNRS, UPR22, Strasbourg, France..
    Drenckhan, Wiebke
    Univ Strasbourg, Inst Charles Sadron, CNRS, UPR22, Strasbourg, France..
    Wagner, Norman
    Univ Delaware, Ctr Neutron Sci, Dept Chem & Biomol Engn, Newark, DE 19716 USA..
    Murphy, Ryan P.
    NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA..
    Weeks, Eric R.
    Emory Univ, Atlanta, GA 30322 USA..
    Cerbino, Roberto
    Univ Vienna, A-1090 Vienna, Austria..
    Han, Yilong
    Hong Kong Univ Sci & Technol, Dept Phys, Hong Kong, Peoples R China..
    Cipelletti, Luca
    Univ Montpellier, CNRS, Lab Charles Coulomb L2C, Montpellier, France.;Inst Univ France IUF, Montpellier, France..
    Ramos, Laurence
    Univ Montpellier, CNRS, Lab Charles Coulomb L2C, Montpellier, France..
    Poon, Wilson C. K.
    Univ Edinburgh, Sch Phys & Astron, Edinburgh Complex Fluids Partnership, James Clerk Maxwell Bldg,Kings Bldg, Edinburgh EH9 3JZ, Midlothian, Scotland..
    Richards, James A.
    Univ Edinburgh, Sch Phys & Astron, Edinburgh Complex Fluids Partnership, James Clerk Maxwell Bldg,Kings Bldg, Edinburgh EH9 3JZ, Midlothian, Scotland..
    Cohen, Itai
    Cornell Univ, Dept Phys, Ithaca, NY 14853 USA..
    Furst, Eric M.
    Univ Delaware, Dept Chem & Biomol Engn, Newark, DE USA..
    Nelson, Alshakim
    Univ Washington, Dept Chem, Seattle, WA 98195 USA..
    Craig, Stephen L.
    Duke Univ, Dept Chem, Durham, NC 27706 USA..
    Ganapathy, Rajesh
    Jawaharlal Nehru Ctr Adv Sci Res, Bangalore 560064, Karnataka, India..
    Sood, Ajay Kumar
    Indian Inst Sci, Bangalore 560012, Karnataka, India..
    Sciortino, Francesco
    Sapienza Univ Roma, Dept Phys, Piazzale Aldo Moro 5, I-00185 Rome, Italy..
    Mungan, Muhittin
    Univ Cologne, Inst Biol Phys, Zulpicher Str 77, D-50937 Cologne, Germany.;Univ Bonn, Inst Appl Math, Endenicher Allee 60, D-53115 Bonn, Germany..
    Sastry, Srikanth
    Jawaharlal Nehru Ctr Adv Sci Res, Jakkar Campus, Bengaluru 560064, India..
    Scheibner, Colin
    Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.;Univ Chicago, Dept Phys, Chicago, IL 60637 USA..
    Fruchart, Michel
    Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.;Univ Chicago, Dept Phys, Chicago, IL 60637 USA..
    Vitelli, Vincenzo
    Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.;Univ Chicago, Dept Phys, Chicago, IL 60637 USA.;Univ Chicago, Kadanoff Ctr Theoret Phys, Chicago, IL 60637 USA..
    Ridout, S. A.
    Univ Penn, Dept Phys, Philadelphia, PA 19104 USA.;Emory Univ, Dept Phys, Atlanta, GA 30322 USA..
    Stern, M.
    Univ Penn, Dept Phys, Philadelphia, PA 19104 USA..
    Tah, I
    Univ Penn, Dept Phys, Philadelphia, PA 19104 USA.;CSIR Cent Glass & Ceram Res Inst, Special Glass Div, Kolkata 700032, India..
    Zhang, G.
    Univ Penn, Dept Phys, Philadelphia, PA 19104 USA.;City Univ Hong Kong, Dept Phys, Kowloon Tong, 83 Tat Chee Ave, Hong Kong, Peoples R China..
    Liu, Andrea J.
    Univ Penn, Dept Phys, Philadelphia, PA 19104 USA.;Simons Fdn, Flatiron Inst, New York, NY 10010 USA..
    Osuji, Chinedum O.
    Univ Penn, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA..
    Xu, Yuan
    Univ Queensland, Sch Chem Engn, Brisbane, Qld, Australia..
    Shewan, Heather M.
    Univ Queensland, Sch Chem Engn, Brisbane, Qld, Australia..
    Stokes, Jason R.
    Univ Queensland, Sch Chem Engn, Brisbane, Qld, Australia..
    Merkel, Matthias
    Univ Toulon & Var, Aix Marseille Univ, Turing Ctr Living Syst CENTURI, CPT,CNRS,UMR 7332, F-13288 Marseille, France..
    Ronceray, Pierre
    Aix Marseille Univ, Turing Ctr Living Syst CENTURI, CNRS, CINaM,UMR 7325, Marseille, France..
    Rupprecht, Jean-Francois
    Univ Toulon & Var, Aix Marseille Univ, Turing Ctr Living Syst CENTURI, CPT,CNRS,UMR 7332, F-13288 Marseille, France..
    Matsarskaia, Olga
    Inst Laue Langevin, Grenoble, France..
    Schreiber, Frank
    Univ Tubingen, Inst Appl Phys, Tubingen, Germany..
    Roosen-Runge, Felix
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Aubin-Tam, Marie-Eve
    Delft Univ Technol, Kavli Inst Nanosci, Dept Bionanosci, NL-2629 HZ Delft, Netherlands..
    Koenderink, Gijsje H.
    Delft Univ Technol, Kavli Inst Nanosci, Dept Bionanosci, NL-2629 HZ Delft, Netherlands..
    Espinosa-Marzal, Rosa M.
    Univ Illinois, Urbana, IL USA..
    Yus, Joaquin
    Univ Illinois, Urbana, IL USA..
    Kwon, Jiheon
    Univ Illinois, Urbana, IL USA..
    Soft matter roadmap2024In: Journal of Physics: Materials, E-ISSN 2515-7639, Vol. 7, no 1, article id 012501Article, review/survey (Refereed)
    Abstract [en]

    Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance of soft materials in everyday commodity products, as well as in technological applications, is enormous, and controlling or improving their properties is the focus of many efforts. From a fundamental perspective, the possibility of manipulating soft material properties, by tuning interactions between constituents and by applying external perturbations, gives rise to an almost unlimited variety in physical properties. Together with the relative ease to observe and characterise them, this renders soft matter systems powerful model systems to investigate statistical physics phenomena, many of them relevant as well to hard condensed matter systems. Understanding the emerging properties from mesoscale constituents still poses enormous challenges, which have stimulated a wealth of new experimental approaches, including the synthesis of new systems with, e.g. tailored self-assembling properties, or novel experimental techniques in imaging, scattering or rheology. Theoretical and numerical methods, and coarse-grained models, have become central to predict physical properties of soft materials, while computational approaches that also use machine learning tools are playing a progressively major role in many investigations. This Roadmap intends to give a broad overview of recent and possible future activities in the field of soft materials, with experts covering various developments and challenges in material synthesis and characterisation, instrumental, simulation and theoretical methods as well as general concepts.

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  • 3.
    Elalfy, Loay
    et al.
    Materials Chemistry, RWTH Aachen University, Germany.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Hu, Ming
    Department of Mechanical Engineering, University of South Carolina, USA.
    Metavalent bonding induced abnormal phonon transport in diamondlike structures:Beyond conventional theory2021In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 103, article id 075203Article in journal (Refereed)
    Abstract [en]

    A phenomenon appears in a few examples of the chalcopyrites (space group I-42 d) where heavier atoms do not necessarily lead to lower lattice thermal conductivity, in contradiction with Keyes expression that formulates an inverse relation of thermal conductivity with mean atomic mass. Herewith, the thermal conductivity of CuInSe2, CuInTe2, AgInSe2, and AgInTe2 was calculated and compared at room temperature from the linearized Boltzmann transport equation using ab initio density functional theory. CuInSe2 and AgInSe2 solids exhibit lower lattice thermal conductivity than that of CuInTe2 and AgInTe2, respectively, despite the fact that Te atoms are significantly heavier than Se. A comparison between dispersion relation, the Grüneisen parameter, and projected density of states leads to the conclusion that anharmonic transverse acoustic modes in the form of anomalous vibrations of Cu and Ag cause the lower values of the thermal conductivity. By analyzing the electronic structure, the compounds under study fit perfectly into a recently defined region of the metavalent bonding well known for its pronounced anharmonicity. The insight gained from the current results deepens our understanding of the unusual heat transfer phenomenon related to the metavalent bonding and sheds light on design and discovery of thermally functional materials that break the prediction by the conventional theory.

  • 4.
    Frostenson, Carl M
    et al.
    Chalmers University of Technology.
    Granhed, Erik Jedvik
    KTH Royal Institute of Technology ; Chalmers University of Technology.
    Shukla, Vivekanand
    Chalmers University of Technology .
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Lund University.
    Schröder, Elsebeth
    Chalmers University of Technology .
    Hyldgaard, Per
    Chalmers University of Technology.
    Hard and soft materials: putting consistent van der Waals density functionals to work2022In: Electronic Structure, E-ISSN 2516-1075, Vol. 4, no 1, article id 014001Article in journal (Refereed)
    Abstract [en]

    We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange–correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method (Hyldgaard et al (2020 J. Phys.: Condens. Matter 32 393001)). Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also predict the structure and polarization for a ferroelectric polymer. To facilitate this work and future broader explorations, we present a stress formulation for spin vdW-DF and illustrate the use of a simple stability-modeling scheme. The modeling supplements density functional theory (DFT) (with a specific XC functional) by asserting whether the finding of a soft mode (an imaginary-frequency vibrational mode, ubiquitous in perovskites and soft matter) implies an actual DFT-based prediction of a low-temperature transformation.

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  • 5. Grumer, Jon
    et al.
    Li, Jiguang
    Li, Wenxian
    Andersson, Martin
    Brage, Tomas
    Hutton, Roger
    Jönsson, Per
    Malmö högskola, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Yang, Yang
    Zou, Yaming
    Magnetic field induced transition rates in Ne- and Be-like ions for plasma diagnostics and E1M1 two-photon decay rate determination2014In: XXVIII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC), IOP Publishing ltd , 2014, article id 152005Conference paper (Refereed)
    Abstract [en]

    We report on theoretical results of magnetic field induced transitions (MITs) in Ne- and Be-like ions without nuclear spin for two applicalions. Firstly, MITs are promising candidates in the determination of magnetic fields in plasmas. In our work on Ne-like ions we present accurate theoretical MIT rates for 2p(6 1)S(O) - 2p(5)3s 3P(O),2 [11. Purthermore, for Be-like ions, it has been proposed to extract the rate of the BIM1 two-photon transition 2s(2 1)S(O) - 2s2p P-3(O) by measuring the lifetime of the 'Po state using a storage ring, which involves an external magnetic field. The MIT rates are carefully evaluated and shown to be of the same order as the ElMI rates [2].

  • 6.
    Hiremath, Praveenkumar
    et al.
    Division of Mechanics, Lund University.
    Melin, Solveig
    Division of Mechanics, Lund University.
    Bitzek, Erik
    Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany ; Computational Materials Design, Düsseldorf, Germany.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Lund University.
    Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten2022In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 207, p. 1-18, article id 111283Article in journal (Refereed)
    Abstract [en]

    In the present work, we have evaluated the performance of different embedded atom method (EAM) andsecond-nearest neighbour modified embedded atom method (2NN-MEAM) potentials based on their predictive capabilities for modelling fracture in single- and bicrystalline tungsten. As part of the study, a new 2NN-MEAM was fitted with emphasis on reproducing surface, unstable stacking fault and twinning energies as derived fromdensity functional theory (DFT) modelling. The investigation showed a systematic underestimation of surfaceenergies by most EAM potentials, and a significant variation in unstable stacking and twinning fault energies.Moreover, the EAM potentials in general lack the ability to reproduce the DFT traction–separation (TS) curves. The shorter interaction length and higher peak stress of the EAM TS curves compared to the 2NN-MEAM and DFT TS curves result in one order of magnitude higher lattice trapping than for cracks studied with 2NN-MEAM. These differences in lattice trapping can lead to significant qualitative differences in the fracture behaviour. Overall, the new 2NN-MEAM potential best reproduced fracture-relevant material properties and its results were consistent with fracture experiments. Finally, the results of fracture simulations were compared with analytical predictions based on Griffith and Rice theories, for which emerging discrepancies were discussed.

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  • 7.
    Hiremath, Praveenkumar
    et al.
    Division of Mechanics, Materials & Component Design, Lund University.
    Melin, Solveig
    Division of Mechanics, Materials & Component Design, Lund University.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Phosphorus driven embrittlement and atomistic crack behavior in tungsten grain boundaries2024In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 244, p. 1-12, article id 113194Article in journal (Refereed)
    Abstract [en]

    We investigated the role of phosphorus (P) impurities on the fracture toughness and underlying failure mechanisms by means of classical atomistic modeling for a set of ⟨110⟩ symmetric tilt tungsten grain boundaries (GBs). This entailed the utilization of a quasi-static mode I displacement-controlled setup with cohesive zone volume elements (CZVEs) to study failure mechanisms and evaluate the fracture toughness of the GB cracks. The fracture toughness was estimated using three approaches: computing (i) the individual and (ii) the average energy release rate of CZVEs along the fractured surfaces and using them as inputs for the Griffith model, and(iii) relating the fracture toughness to crack propagation initiation. The cracks in all the pristine GBs evolved in a brittle fashion, occasionally forming facetted cleavage planes. Upon introduction of impurities, other mechanisms such as void formation and crack-tip transformation were also observed. Depending on the GBproximity of the occupied segregation sites, local strengthening was seen occasionally for individual CZVEs and at the crack-tip, which was triggered by local impurity-induced crack deflection onto planes with higher cohesion. But when the fracture toughness from the averaged energy release rate was considered, an overall reduction with increasing impurity segregation was found, although to a varying degree for different GBs. This indicates an overall increased degree of embrittlement with increasing P-segregation at the GBs, which concurs with most experimental results reported in the literature.

  • 8.
    Hirschmann, Frank
    et al.
    Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
    Lopez, Hender
    School of Physics, Clinical and Optometric Sciences, Technological University Dublin, Grangegorman D07 ADY7, Ireland.
    Roosen-Runge, Felix
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Seydel, Tilo
    Institut Max von Laue—Paul Langevin, 71 Avenue des Martyrs, 38042 Grenoble, France.
    Schreiber, Frank
    Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
    Oettel, Martin
    Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
    Effects of flexibility in coarse-grained models for bovine serum albumin and immunoglobulin G2023In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 158, no 8, article id 084112Article in journal (Refereed)
    Abstract [en]

    We construct a coarse-grained, structure-based, low-resolution, 6-bead flexible model of bovine serum albumin (BSA, PDB: 4F5S), which is a popular example of a globular protein in biophysical research. The model is obtained via direct Boltzmann inversion using all-atom simulations of a single molecule, and its particular form is selected from a large pool of 6-bead coarse-grained models using two suitable metrics that quantify the agreement in the distribution of collective coordinates between all-atom and coarse-grained Brownian dynamics simulations of solutions in the dilute limit. For immunoglobulin G (IgG), a similar structure-based 12-bead model has been introduced in the literature [Chaudhri et al., J. Phys. Chem. B 116, 8045 (2012)] and is employed here to compare findings for the compact BSA molecule and the more anisotropic IgG molecule. We define several modified coarse-grained models of BSA and IgG, which differ in their internal constraints and thus account for a variation of flexibility. We study denser solutions of the coarse-grained models with purely repulsive molecules (achievable by suitable salt conditions) and address the effect of packing and flexibility on dynamic and static behavior. Translational and rotational self-diffusivity is enhanced for more elastic models. Finally, we discuss a number of effective sphere sizes for the BSA molecule, which can be defined from its static and dynamic properties. Here, it is found that the effective sphere diameters lie between 4.9 and 6.1 nm, corresponding to a relative spread of about ±10% around a mean of 5.5 nm.

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  • 9.
    Holmberg-Kasa, Jacob
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Modeling of Precipitation by Structural Phase-Field Crystal Method2021Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Nickel-based alloys are used in components such gas turbines within the aerospace industry and electric power generation due to its high tensile, rapture and creep strength. Increasing the efficiency of gas turbines are crucial to reduce emissions within the aerospace industry and increasing power gain for electric power generation. Innovation to increase the efficiency relies in part on the development of new nickel-based alloys with beneficial material properties. But also on stable and predictable material behavior during processing and post-processing of the components in the gas turbine. In two prominent material processing fields of precipitation hardened nickel-based alloys, additive manufacturing and welding, strain-age cracking (SAC) is a common phenomenon. SAC is a solid state phenomenon that generally occurs in alloys strengthened with 𝛾′, L12(Pm3m), or 𝛾′′, D022(I4/mmm), phase precipitates during post weld heat treatment or reheating where it manifests as intergranular cracking. Even though the existence of SAC has been known for several decades, its dominant mechanisms are still under considerable debate and the undertaken modeling efforts to gain insight on the phenomenon are virtually non-existent. This study aims to clarify the dominant mechanisms behind strain-age cracking. Breaching this gap would allow for new development for nickel-based alloys within both additive manufacturing and welding. To that extent the goal of this study is to provide tools to aid in clarifying the dominant mechanisms behind strain-age cracking. This is done by implementing the recently developed structural phase-field crystal (XPFC) model and examining the capabilities to model a precipitation event during reheating for a reference binary alloy in two dimensions. To evaluate the strain because of precipitation, a simple method based on the principles of neutron and synchrotron strain scanning is outlined and tested on the limited precipitation event achieved within the study. The XPFC model is capable of modeling precipitation with some restrictions that need further development with extended computational recourses. Lastly, the possibilities to extend the implemented XPFC model to cover nickel-based alloys is discussed.

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  • 10.
    Karimi Aghda, Soheil
    et al.
    RWTH Aachen University, Germany.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Unutulmazsoy, Yeliz
    Leibniz Institute of Surface Engineering (IOM), Germany.
    Han Sua, Heng
    RWTH Aachen University, Germany.
    Mraz, Stanislav
    RWTH Aachen University, Germany.
    Hans, Marcus
    RWTH Aachen University, Germany.
    Primetzhofer, Daniel
    Uppsala University.
    Anders, André
    Leibniz Institute of Surface Engineering (IOM), Germany; Leipzig University, Germany.
    Schneider, Jochen M.
    RWTH Aachen University, Germany.
    Unravelling the ion-energy-dependent structure evolution and its implications for the elastic properties of (V,Al)N thin films2021In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 214, article id 117003Article in journal (Refereed)
    Abstract [en]

    Ion irradiation-induced changes in the structure and mechanical properties of metastable cubic (V,Al)N deposited by reactive high power pulsed magnetron sputtering are systematically investigated by correlating experiments and theory in the ion kinetic energy (Ek) range from 4 to 154 eV. Increasing Ek results in film densification and the evolution from a columnar (111) oriented structure at Ek ≤ 24 eV to a fine-grained structure with (100) preferred orientation for Ek ≥ 104 eV. Furthermore, the compressive intrinsic stress increases by 336 % to -4.8 GPa as Ek is increased from 4 to 104 eV. Higher ion kinetic energy causes stress relaxation to -2.7 GPa at 154 eV. These ion irradiation-induced changes in the thin film stress state are in good agreement with density functional theory simulations. Furthermore, the measured elastic moduli of (V,Al)N thin films exhibit no significant dependence on Ek. The apparent independence of the elastic modulus on Ek can be rationalized by considering the concurrent and balancing effects of bombardment-induced formation of Frenkel pairs (causing a decrease in elastic modulus) and evolution of compressive intrinsic stress (causing an increase in elastic modulus). Hence, the evolution of the film stresses and mechanical properties can be understood based on the complex interplay of ion irradiation-induced defect generation and annihilation.

  • 11.
    Krause, Andreas M.
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund University.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Bjerkén, Christina
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Interstitial diffusion of hydrogen in M7C3 (M=Cr,Mn,Fe)2023In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 218, article id 111940Article in journal (Refereed)
    Abstract [en]

    To increase the understanding of the role of carbide precipitates on the hydrogen embrittlement of martensitic steels, we have performed a density functional theory study on the solution energies and energy barriers for hydrogen diffusion in orthorhombic M7C3 (M = Cr, Mn, Fe). Hydrogen can easily diffuse into the lattice and cause internal stresses or bond weakening, which may promote reduced ductility. Solution energies of hydrogen at different lattice positions have systematically been explored, and the lowest values are -0.28, 0.00, and 0.03 eV/H-atom for Cr7C3, Mn7C3, and Fe7C3, respectively. Energy barriers for the diffusion of hydrogen atoms have been probed with the nudged elastic band method, which shows comparably low barriers for transport via interstitial octahedral sites for all three systems. Analysis of the atomic volume reveals a correlation between low solution energies and energy barriers and atoms with large atomic volumes. Furthermore, it shows that the presence of carbon tends to increase the energy barrier. Our results can explain previous experimental findings of hydrogen located in the bulk of CrC precipitates and provide a solid basis for future design efforts of steels with high strength and commensurable ductility.

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  • 12.
    Krikstolaityte, Vida
    et al.
    Nanyang Technological University, School Civil & Environmental Engineering, 50 Nanyang Avenue, Singapore, 639798, Singapore; Nanyang Technological University, Nanyang Environmental & Water Research Institute, R3C, 1 Cleantech Loop, Singapore, 637141, Singapore; Nanyang Technological University, Energy Research Institute @NTU (ERI@N), SCARCE laboratory, 50 Nanyang Avenue, Singapore, 639798.
    Ding, Ruiyu
    Nanyang Technological University, School Civil & Environmental Engineering, 50 Nanyang Avenue, Singapore, 639798, Singapore; Nanyang Technological University, Nanyang Environmental & Water Research Institute, R3C, 1 Cleantech Loop, Singapore, 637141, Singapore.
    Ruzgas, Tautgirdas
    Malmö University, Biofilms Research Center for Biointerfaces. Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV).
    Björklund, Sebastian
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Lisak, Grzegorz
    Nanyang Technological University, School Civil & Environmental Engineering, 50 Nanyang Avenue, Singapore, 639798, Singapore; Nanyang Technological University, Nanyang Environmental & Water Research Institute, R3C, 1 Cleantech Loop, Singapore, 637141, Singapore.
    Characterization of nano-layered solid-contact ion selective electrodes by simultaneous potentiometry and quartz crystal microbalance with dissipation.2020In: Analytica Chimica Acta, ISSN 0003-2670, E-ISSN 1873-4324, Vol. 1128, p. 19-30, article id S0003-2670(20)30692-9Article in journal (Refereed)
    Abstract [en]

    Nano-layered solid-contact potassium-selective electrodes (K+-ISEs) were explored as model ion-selective electrodes for their practical use in clinical analysis. The ultra-thin ISEs ought to be manufactured in a highly reproducible manner, potentially making them suitable for mass production. Thus, their development is pivotal towards miniaturised sensors with simplified conditioning/calibration protocols for point-of-care diagnostics. To study nano-layered ISEs, the ultra-thin nature of ISEs for the first time enabled to combine potentiometry-quartz crystal microbalance with dissipation (QCM-D) to obtain value-added information on the ISE potentiometric response regarding their physical state such as mass/thickness/viscoelastic properties/structural homogeneity. Specifically, the studies were focused on real-time observations of the ISE potentiometric response in relation to changes of their physicochemical properties during the ISE preparation (conditioning) and operation (including biofouling conditions) to identify the occurring processes that may accordingly be critical for potential instability of the ISEs, impeding their practical application. The K+-ISEs were prepared on a QCM-D gold sensor by electrodepositing poly(3,4-ethylenedioxythiophene)-poly(styrene sulfonate) layer serving as an ion-to-electron transducer subsequently covered by a spin-coated poly(vinyl chloride) based K+-ion selective membrane (K+-ISM). The studies demonstrated that the performance of the nano-layered design of K+-ISEs is detrimentally affected by such processes as water layer formation accordingly causing the instability of the electrode potential. The changes in the ISE physical state such mass/viscoelastic properties associated with water layer formation and origin of the potential instability was already observed at the ISE conditioning stage. The potential instability of nano-layered ISEs limits their practical applicability, indicating the need of new solutions in designing ISEs, for instance, exploiting new water-resistant materials and modifying preparation protocols.

  • 13.
    Massih, Ali R
    et al.
    Malmö högskola, School of Technology (TS). Quantum Technologies AB, Uppsala Science Park, Uppsala SE-75183, Sweden.
    Jernkvist, Lars Olof
    Quantum Technologies AB, Uppsala Science Park, Uppsala SE-75183, Sweden.
    Phase ordering under quenching: a case of Zr-alloy2004In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 65, no 6, p. 1193-1198Article in journal (Refereed)
    Abstract [en]

    The Lifshitz–Cahn–Allen kinetic theory of second-order phase transition has been successfully applied to the case of microstructure development of Zr alloy subjected to different cooling rates under the allotropic β→α transformation. In particular, the dependence of α-Zr lamella width on quenching rate observed in the Widmanstätten structure of the material is captured. The effect of the interstitial element oxygen, acting as a driving conveyor for transformation, is considered as an external field within the Ginzburg-Landau free energy framework.

  • 14.
    Mehar, Vikram
    et al.
    Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States.
    Edström, Helen
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Shipilin, Mikhail
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Hejral, Uta
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Wu, Chengjun
    Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States.
    Kadiri, Aravind
    Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States.
    Albertin, Stefano
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Hagman, Benjamin
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    von Allmen, Kim
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Wiegmann, Tim
    Institute of Experimental and Applied Physics, Kiel University, D-24098 Kiel, Germany.
    Pfaff, Sebastian
    Division of Combustion Physics, Lund University, SE-221 00 Lund, Sweden.
    Drnec, Jakub
    Experimental Division, ESRF, 71 Avenue des Martyrs, F-38000 Grenoble, France.
    Zetterberg, Johan
    Division of Combustion Physics, Lund University, SE-221 00 Lund, Sweden.
    Lundgren, Edvin
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Merte, Lindsay R.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Gustafson, Johan
    Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Weaver, Jason F.
    Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States.
    Formation of Epitaxial PdO(100) During the Oxidation of Pd(100)2023In: The Journal of Physical Chemistry Letters, E-ISSN 1948-7185, Vol. 14, no 38, p. 8493-8499Article in journal (Refereed)
    Abstract [en]

    The catalytic oxidation of CO and CH4 can be strongly influenced by the structures of oxide phases that form on metallic catalysts during reaction. Here, we show that an epitaxial PdO(100) structure forms at temperatures above 600 K during the oxidation of Pd(100) by gaseous O atoms as well as exposure to O2-rich mixtures at millibar partial pressures. The oxidation of Pd(100) by gaseous O atoms preferentially generates an epitaxial, multilayer PdO(101) structure at 500 K, but initiating Pd(100) oxidation above 600 K causes an epitaxial PdO(100) structure to grow concurrently with PdO(101) and produces a thicker and rougher oxide. We present evidence that this change in the oxidation behavior is caused by a temperature-induced change in the stability of small PdO domains that initiate oxidation. Our discovery of the epitaxial PdO(100) structure may be significant for developing relationships among oxide structure, catalytic activity, and reaction conditions for applications of oxidation catalysis.

  • 15.
    Mirzai, Amin
    et al.
    Division of Mechanics, Lund University.
    Ahadi, Aylin
    Division of Mechanics, Lund University.
    Melin, Solveig
    Division of Mechanics, Lund University.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Department of Mechanical Engineering, Lund University, Box 118, SE-22100 Lund, Sweden.
    First-principle investigation of doping effects on mechanical and thermodynamic properties of Y2SiO52021In: Mechanics of materials, ISSN 0167-6636, E-ISSN 1872-7743, Vol. 154, article id 103739Article in journal (Refereed)
    Abstract [en]

    We investigate the variation of elastic stiffness moduli and the thermodynamic properties of yttrium orthosilicate (Y2SiO5, YSO) under various doping concentrations of Eu3+ ions. The model is based on a low temperature approximation (T « θD), and the plane-wave density functional theory (DFT) is used to carry out the calculations. The results show that the  ions primarily occupy the Y1 site of the basic molecule for all applied concentrations. The overall shear, bulk, and Young’s moduli exhibit a decreasing trend with increasing  concentration. The overall anisotropy shows a very small increase with increasing concentration. The Debye temperature as well as the Grünesien parameter for each concentration are predicted. Lastly, the predicted heat capacity at constant volume is calculated and compared to experimental values. Our study reveals that there is almost linear relationship between concentration and mechanical properties of YSO. The decrease of the Grünesien parameter with concentration increase might decrease the anharmonic effects in YSO, although this effect is small. In addition, the change in heat capacity with concentration rise is negligible.

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  • 16.
    Music, Denis
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Chang, Keke
    Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, China.
    Selective oxidation of thermoelectric TiNiSn2021In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 198, article id 110682Article in journal (Refereed)
    Abstract [en]

    Multiscale modelling, involving thermodynamic assessment and molecular dynamics based on density functionaltheory, was employed to unravel oxidation mechanisms pertinent to half-Heusler TiNiSn (space group F-43m), inparticular counterintuitive Ni inertness. O2 molecules dissociate and chemisorb onto TiNiSn(001) and TiNiSn(110), which is followed by ingress of O. Both Ti and Sn egress, while Ni is less mobile. Such diffusion processesyield point defects (vacancies and interstitials) and give rise to Ti and Sn binary oxide formation, while Ni isinert, which may be corelated to its relatively low mobility. Based on the Mulliken analysis and thermodynamicsat 900 K, the Ti oxide formation sequence is suggested to be Ti2O3 → Ti3O5 → TiO2 → TiO. These data explain theexperimental observations on the Ni inertness during oxidation of TiNiSn.

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  • 17.
    Music, Denis
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Krause, Andreas M.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Lund University.
    Theoretical and Experimental Aspects of Current and FutureResearch on NbO2 Thin Film Devices2021In: Crystals, ISSN 2073-4352, Vol. 11, no 2, article id 217Article in journal (Refereed)
    Abstract [en]

    The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of nanorods and nanoslices. NbO2 (I41/a) undergoes the Mott topological transition at 1081 K to rutile (P42/mnm), yielding changes in the electronic structure, which is primarily utilized in memristors. The Seebeck coefficient is a key physical parameter governing the performance of thermoelectric devices, but its temperature behavior is still controversial. Nonetheless, they perform efficiently above 900 K. There is a great potential to improve NbO2 batteries since the theoretical capacity has not been reached, which may be addressed by future diffusion studies. Thermal management of functional materials, comprising thermal stress, thermal fatigue, and thermal shock, is often overlooked even though it can lead to failure. NbO2 exhibits relatively low thermal expansion and high elastic modulus. The future for NbO2 thin film devices looks promising, but there are issues that need to be tackled, such as dependence of properties on strain and grain size, multiple interfaces with point and extended defects, and interaction with various natural and artificial environments, enabling multifunctional applications and durable performance.

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  • 18.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University, Box 118, SE, Lund, 221 00, Sweden.
    Ab initio thermo-elasticity of δ-MHx (M=Zr, Ti)2023In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 218, article id 111953Article in journal (Refereed)
    Abstract [en]

    In the present work, we report the results of a systematic ab initio study of the thermo-elastic properties of -MH1.5 (M=Zr, Ti). This investigation serves three purposes: (i) Elucidate the fully anisotropic temperature dependent elastic constants of hydrides, (ii) address discrepancies in thermal expansion data reported in the literature and (iii) provide input data for thermodynamic-based phase-transformation modelling. Due to a reduced contribution from the vibrational free energy to the strain energy, in agreement with experimental observations we find that the temperature  dependent stiffness of hydrides vary to a much lesser degree than the matrix. For -ZrH1.5, we further find that Zener’s anisotropy ratio varies with temperature. Regarding the linear thermal expansion, our results indicate that it is highly temperature dependent. With the exception of a few outliers, our DFT data concurs well with experimental data, if the temperature range over which it was measured is taken into account.

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  • 19.
    Olsson, Pär A T
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Materials Science and Applied Mathematics.
    Awala, Ibrahim
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Holmberg-Kasa, Jacob
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Solid Mechanics, Lund University, Lund, Sweden.
    Krause, Andreas M.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Tidefelt, Mattias
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Vigstrand, Oscar
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Malmö University, Biofilms Research Center for Biointerfaces.
    Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals2023In: Materials, E-ISSN 1996-1944, Vol. 16, no 14, article id 5032Article in journal (Refereed)
    Abstract [en]

    In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to thereduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the prediction of the grain size dependent CTE. This can serve as a modeling tool, e.g., to explore the impact of grain boundary impurity segregation on the CTE.

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  • 20.
    Olsson, Pär A T
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University.
    Hiremath, Praveenkumar
    Division of Mechanics, Materials and Components, Lund University.
    Melin, Solveig
    Division of Mechanics, Materials and Components, Lund University.
    Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion2023In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 219, article id 112017Article in journal (Refereed)
    Abstract [en]

    In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W-P system to investigate the impact of P impurity segregation on the strength of symmetric [110] tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity-induced reduction of the work of separation in the fitting strategy, we have produced a  potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations reveal that the most dominant mode of GB failure is cleavage and that pristine GBs, which are initially ductile, on most accounts change to brittle upon introduction of impurities. Such tendencies are in line with experimentally observed correlations between P-impurity content and reduced ductility.   

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  • 21.
    Olsson, Pär A T
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund Univ, Div Mech, SE-22100 Lund, Sweden..
    Merte, Lindsay R.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Grönbeck, Henrik
    Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.;Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden..
    Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets2020In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 101, no 15, article id 155426Article in journal (Refereed)
    Abstract [en]

    We study the stability, magnetic order, charge segregation, and electronic properties of a novel three-layered Fe3O4 film by means of Hubbard-corrected density functional theory calculations. The stable film is predicted to consist of close-packed iron and oxygen layers, comprising a center layer with octahedrally coordinated Fe sandwiched between two layers with tetrahedrally coordinated Fe. The film exhibits an antiferromagnetic type I spin order. A charge analysis confirms that the stable structure has distinct charge segregation, with Fe2+ ions in the center layer and Fe3+ in the tetrahedral surface layers. Examination of the electronic band structures and densities of states shows that the bandgap is substantially reduced, from 2.4 eV for the bulk rocksalt to 0.3 eV for the film. The reduction in the bandgap is a consequence of the 2+ to 3+ change in oxidation state of Fe in the surface layers.

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  • 22.
    Ravensburg, Anna L.
    et al.
    Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Brucas, Rimantas
    Uppsala Univ, Dept Mat Sci & Engn, Box 35, SE-75103 Uppsala, Sweden..
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Malmö University, Biofilms Research Center for Biointerfaces.
    Spode, Lennart
    Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Pálsson, Gunnar K.
    Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Svedlindh, Peter
    Uppsala Univ, Dept Mat Sci & Engn, Box 35, SE-75103 Uppsala, Sweden..
    Kapaklis, Vassilios
    Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
    Epitaxy enhancement in oxide/tungsten heterostructures by harnessing the interface adhesion2024In: Applied Physics A: Materials Science & Processing, ISSN 0947-8396, E-ISSN 1432-0630, Vol. 130, no 2, article id 74Article in journal (Refereed)
    Abstract [en]

    The conditions whereby epitaxy is achieved are commonly believed to be mostly governed by misfit strain. We report on a systematic investigation of growth and interface structure of single crystalline tungsten thin films on two different metal oxide substrates, Al2O3 (11 (2) over bar0) and MgO (001). We demonstrate that despite a significant mismatch, enhanced crystal quality is observed for tungsten grown on the sapphire substrates. This is promoted by stronger adhesion and chemical bonding with sapphire compared to magnesium oxide, along with the restructuring of the tungsten layers close to the interface. The latter is supported by ab initio calculations using density functional theory. Finally, we demonstrate the growth of magnetic heterostructures consisting of high-quality tungsten layers in combination with ferromagnetic CoFe layers, which are relevant for spintronic applications.

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  • 23.
    Sadowski, Grzegorz
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping.
    Zhu, Yongbin
    Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.
    Shu, Rui
    Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
    Feng, Tao
    Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.
    le Febvrier, Arnaud
    Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Liu, Weishu
    Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China;Guangdong Provincial Key Laboratory of Functional Oxide Materials and Devices, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.
    Eklund, Per
    Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
    Epitaxial growth and thermoelectric properties of Mg3Bi2 thin films deposited by magnetron sputtering2022In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 120, no 5, article id 051901Article in journal (Refereed)
    Abstract [en]

    Mg3Sb2-based thermoelectric materials attract attention for applications near room temperature. Here, Mg-Bi films were synthesized using magnetron sputtering at deposition temperatures from room temperature to 400 °C. Single-phase Mg3Bi2 thin films were grown on c-plane-oriented sapphire and Si(100) substrates at a low deposition temperature of 200 °C. The Mg3Bi2 films grew epitaxially on c-sapphire and fiber-textured on Si(100). The orientation relationships for the Mg3Bi2 film with respect to the c-sapphire substrate are (0001) Mg3Bi2‖(0001) Al2O3 and [112⎯⎯2¯0] Mg3Bi2‖[112⎯⎯2¯0] Al2O3. The observed epitaxy is consistent with the relatively high work of separation, calculated by the density functional theory, of 6.92 J m−2 for the Mg3Bi2 (0001)/Al2O3 (0001) interface. Mg3Bi2 films exhibited an in-plane electrical resistivity of 34 μΩ m and a Seebeck coefficient of +82.5 μV K−1, yielding a thermoelectric power factor of 200 μW m−1 K−2 near room temperature.This work was supported financially by the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971), the Knut and Alice Wallenberg Foundation through the Wallenberg Academy Fellows program (No. KAW-2020.0196), the Swedish Research Council (VR) under Project Nos. 2016-03365 and 2021-03826, the National Key Research and Development Program of China under Grant No. 2018YFB0703600, the National Natural Science Foundation of China under Grant No. 51872133, the Guangdong Innovative and Entrepreneurial Research Team Program under Grant No. 2016ZT06G587, and the Tencent Foundation through the XPLORER PRIZE, Guangdong Provincial Key Laboratory Program (No. 2021B1212040001) from the Department of Science and Technology of Guangdong Province. The computations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at National Supercomputer Centre (NSC) partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973.

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  • 24.
    Shapouri, Samaneh
    et al.
    Islamic Azad University, Tehran, Iran.
    Kalvani, Payam Rajabi
    Islamic Azad University, Tehran, Iran.
    Jahangiri, Ali Reza
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Islamic Azad University, Tehran, Iran; NanoLund, Lund University.
    Elahi, Seyed Mohammad
    Islamic Azad University, Tehran, Iran.
    Physical characterization of copper oxide nanowire fabricated via magnetic-field assisted thermal oxidation2021In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 524, article id 167633Article in journal (Refereed)
    Abstract [en]

    Magnetic fields can alter the growth of nanomaterials and, in some cases, ultimately lead to room temperature ferromagnetism (RTF). One promising approach for the growth of nanomaterials is thermal oxidation with both academic and industrial relevance. In this study, we evaluate the growth of copper oxide (CuO) nanowires by thermal oxidation method in a furnace adapted with a static magnetic field (generated by neodymium magnets) upon a pure copper foil in which the direction of a vector perpendicular to the surface of the foil (the direction of nanowires growth) is parallel or antiparallel to the magnetic field direction. Technical analysis including XRD, FESEM and EDAX are performed to provide insight into the CuO nanowire microstructure. To this end, we have made use of statistical surface characteristics such as fractal, autocorrelation and texture aspect ratio analysis demonstrating a correlation between the aforementioned characteristics and the magnetic field orientation. Additionally, VSM studies show the emergence of room temperature ferromagnetism for CuO nanowires grown parallel and antiparallel to the magnetic field. We expect that our approach will open up a new angle on room temperature ferromagnetism for novel fundamental and applied studies.

  • 25.
    Sotres, Javier
    et al.
    Malmö University, Biofilms Research Center for Biointerfaces. Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV).
    Boyd, Hannah
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Gonzalez-Martinez, Juan F
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Enabling autonomous scanning probe microscopy imaging of single molecules with deep learning2021In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 13, no 20, p. 9193-9203Article in journal (Refereed)
    Abstract [en]

    Scanning probe microscopies allow investigating surfaces at the nanoscale, in real space and with unparalleled signal-to-noise ratio. However, these microscopies are not used as much as it would be expected considering their potential. The main limitations preventing a broader use are the need of experienced users, the difficulty in data analysis and the time-consuming nature of experiments that require continuous user supervision. In this work, we addressed the latter and developed an algorithm that controlled the operation of an Atomic Force Microscope (AFM) that, without the need of user intervention, allowed acquiring multiple high-resolution images of different molecules. We used DNA on mica as a model sample to test our control algorithm, which made use of two deep learning techniques that so far have not been used for real time SPM automation. One was an object detector, YOLOv3, which provided the location of molecules in the captured images. The second was a Siamese network that could identify the same molecule in different images. This allowed both performing a series of images on selected molecules while incrementing the resolution, as well as keeping track of molecules already imaged at high resolution, avoiding loops where the same molecule would be imaged an unlimited number of times. Overall, our implementation of deep learning techniques brings SPM a step closer to full autonomous operation.

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  • 26.
    Starikov, Sergei
    et al.
    Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44801 Bochum, Germany.
    Grigorev, Petr
    Aix-Marseille Universite, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 Marseille, France.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University, Box 118, SE-221 00, Lund, Sweden.
    Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys2024In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 233, article id 112734Article in journal (Refereed)
    Abstract [en]

    We present a new classical interatomic potential designed for simulation of the W-Mo-Nb system. The angular-dependent format of the potential allows for reproduction of many important properties of pure metals and complex concentrated alloys with good accuracy. Special attention during the development and validation of the potential was paid to the description of vacancies, screw dislocations and planar defects, as well as thermo-mechanical properties. Here, the applicability of the developed model is demonstrated by studying the temperature dependence of the elastic moduli and average atomic displacement in pure metals and concentrated alloys up to the melting point.

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  • 27.
    Tidefelt, Mattias
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Coupled flux nucleation model applied to the metallic glass AMZ42021Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Additive manufacturing (AM), also known as 3D-printing, has made it possible to produce components made of bulk metallic glass (BMG) which have remarkable properties compared to parts made of conventional alloys. A metallic glass is a metastable noncrystalline alloy that form if a melt is quenched with a sufficient cooling rate. Research on systems with low critical cooling rates have made the maximum dimensions of these alloys to grow to what is called BMG's. The high local cooling rate obtained during AM makes it in principle possible to bypass the dimension restrictions that otherwise have been present when creating these alloys but the procedure is complex. It is believed that oxygen impurities in the powder feedstock material used during AM of Zr-based alloys makes it favourable for nucleation of stable crystalline phases at lower activation energies which hinders fully glass features to develop. The purpose of this thesis is to investigate how the limiting solute concentration in the bulk of the AM produced alloy AMZ4 (Zr59.3Cu28.8Al10.4Nb1.5(at\%)) impact the nucleation. Using a numerical model based on classical nucleation theory (CNT) that couples the interfacial and long range fluxes makes it possible to study how impurities impact the nucleation event. However, missing oxygen dependent data makes this a study on how limiting solute impact the nucleation in AMZ4. The numerical model is validated against earlier work and the results obtained from the simulations on AMZ4 shows a strong connection between the nucleation event and the limiting solute concentration. Further investigations on phase separation energies and the production of concentration dependent time-temperature-transformation (TTT) diagrams are needed to fully describe the connection to oxygen concentration. Nevertheless, the implemented model captures important features that the classical model cannot describe which needs to be taken into account when describing the nucleation in AMZ4.

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  • 28.
    Toijer, Elin
    et al.
    KTH.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund University.
    Olsson, Pär
    KTH.
    Ab initio modelling of intergranular fracture of nickel containing phosphorus: Interfacial excess properties2021In: Nuclear Materials and Energy, E-ISSN 2352-1791, Vol. 28, article id 101055Article in journal (Refereed)
    Abstract [en]

    In the present work, the impact of phosphorus impurities on the grain boundary strength of nickel has been investigated by means of density functional theory (DFT) modelling. Owing to different outcomes and trends previously reported in the literature, it is unclear whether P is strengthening or weakening the Ni grain boundary. To address this issue, we utilize three different DFT based methods: the excess-energy approach, rigid grain separation, and Rice–Wang’s thermodynamic approach. The results show  that the commonly used rigid model predicts P to have an increasing effect on the peak stress of Ni of up to 14%, as opposed to a reduction, which is indicated by the excess-energy approach. Employment of the Rice–Wang approach, on the other hand, displays a slight reduction in work of separation. The results show that the discrepancies between previous works can be attributed not so much to the physics of the system, but to the applied model, the partition scheme and the interpretation of the outcomes. This underlines the importance of a proper description of the fracture process, and shows that common simplifications can have a decisive impact on the observed trends.

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  • 29.
    Vesti, Anders
    et al.
    Lund Institute of Technology.
    Hiremath, Praveenkumar
    Lund Institute of Technology.
    Melin, Solveig
    Lund Institute of Technology.
    Olsson, Pär A. T.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials & Components, Lund University, Box 118, SE-221 00 Lund, Sweden.
    Ab-initio investigation of mechanical and fracture-related properties of W-Re σ and χ precipitates2023In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 577, article id 154261Article in journal (Refereed)
    Abstract [en]

    Tungsten (W) is a leading candidate for plasma-facing materials in fusion reactors. Recently, experiments have shown that during neutron irradiation, W and its transmutation products, mainly rhenium (Re),will form precipitates of the σ and χ types. This study identifies close-packed planes of the σ - and χ-phases in the W-Re system and uses ab-initio methods to identify mechanical properties such as elasticconstants, generalized stacking fault energies (GSFE), and fracture toughness associated with brittle andductile mechanisms. By utilizing a sublattice model we demonstrate how these properties depend onthe Re content. For Re concentrations in the range where the σ - and χ-phases are stable, we find aweak dependency on the Re content, meaning that the elemental composition has little influence on the mechanical and fracture-related properties.

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  • 30.
    Vesti, Anders
    et al.
    Lund University.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Malmö University, Biofilms Research Center for Biointerfaces.
    Olsson, Pär A T
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund University.
    First-principles study on thermal expansion of W-Re sigma and chi phases2024In: Nuclear Materials and Energy, ISSN 2352-1791, Vol. 39, article id 101684Article in journal (Refereed)
    Abstract [en]

    We investigate how the Re content affects the coefficient of thermal expansion (CTE) of the non-stoichiometric W-based  and  phases, forming upon neutron irradiation of W, to explore and quantify its mismatch between precipitates (W-Re) and matrix (W). To this end, we have conducted first-principles calculations using two approaches: the Debye-Grüneisen (DG) model and the quasi-harmonic approximation (QHA). The two approaches yield different results: the QHA, which is deemed to be the most accurate of the two, predicts substantial changes with Re content, while the acoustic-modes based DG model does not. The CTE of the σ and χ at stable Re contents is compared to experimental values for bcc-W and bcc-W-Re containing 25 at.% Re. Taking bcc-W as a reference, we find a significant mismatch in CTE of up to 37% and 62% for σ and χ, respectively, which may contribute to thermal stress buildup in the material at elevated temperatures. The mismatch is shown to increase with the temperature and Re content for both phases. The produced data are used to fit a temperature and Re concentration-dependent analytical function of the CTE for both phases, which can be employed as input for continuum mechanical modeling.Previous article in issue

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  • 31.
    Vorobiev, Alexei
    et al.
    Uppsala University; Institute Laue-Langevin, France.
    Paracini, Nicolò
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Cárdenas, Marité
    Malmö University, Faculty of Health and Society (HS), Department of Biomedical Science (BMV). Malmö University, Biofilms Research Center for Biointerfaces.
    Wolff, Max
    Uppsala University.
    Π-GISANS: probing lateral structures with a fan shaped beam.2021In: Scientific Reports, E-ISSN 2045-2322, Vol. 11, no 1, article id 17786Article in journal (Refereed)
    Abstract [en]

    We have performed grazing incidence neutron small angle scattering using a fan shaped incident beam focused along one dimension. This allows significantly reduced counting times for measurements of lateral correlations parallel to an interface or in a thin film where limited depth resolution is required. We resolve the structure factor of iron inclusions in aluminium oxide and show that the ordering of silica particles deposited on a silicon substrate depends on their size. We report hexagonal packing for 50 nm but not for 200 nm silica spheres deposited by a modified Langmuir-Schaefer method on a silicon substrate. For the 200 nm particles we extract the particles shape from the form factor. Moreover, we report dense packing of the particles spread on a free water surface. We name this method π-GISANS to highlight that it differs from GISANS as it gives lateral information while averaging the in-depth structure.

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  • 32.
    Zhan, Chengcheng
    et al.
    Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning 530004, China; Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Huang, Dandan
    Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning 530004, China.
    Hu, Xiaofei
    Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Xu, Kai
    Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Lou, Ming
    Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Chen, Leilei
    Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Music, Denis
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Chang, Keke
    Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
    Mechanical property enhancement of NbTiZr refractory medium-entropy alloys due to Si-induced crystalline-to-amorphous transitions2022In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 433, article id 128144Article in journal (Refereed)
    Abstract [en]

    Crystalline-to-amorphous transitions induced by chemical modulation have been attracting great research interests and an in-depth understanding of such transitions is always demanding. Here we design the Nb-Ti-Zr-(Si) alloy systems employing the empirical criteria and the related phase diagrams for enhancing mechanical properties accompanied by Si-induced microstructure evolutions. (NbTiZr)100-xSix (x = 0, 3.0, 10.2, 22.2, and 25.0 at.%) refractory medium-entropy alloy (RMEA) coatings are synthesized by magnetron co-sputtering. With increasing Si content, the pristine body-centered cubic (bcc) single phase transforms into a nanocomposite structure consisting of bcc nanocrystals embedded in an amorphous matrix and eventually into an entirely amorphous structure. This is well rationalized with a thermodynamic database of the Nb-Ti-Zr-Si system constructed using the CALPHAD (CALculation of PHAse Diagrams) approach, which suggests the bcc structure to be thermodynamically stable at low Si contents and the formation of amorphous RMEA to be preferred at higher Si contents. The superior mechanical property of the amorphous (NbTiZr)75.0Si25.0 (at.%) coating compared to the Si-free counterpart is achieved, i.e., the hardness (H) increases by 115% and the elastic modulus (E) increases by 70%. The Si-induced crystalline-to-amorphous transition in RMEA which leads to a consistently impressive strengthening effect was rarely found in other alloys or coatings.

  • 33.
    Örnek, Cem
    et al.
    Istanbul Tech Univ, Dept Met & Mat Engn, Istanbul, Turkiye.;Leibniz Inst Mat Res, Dept Surface Sci & Engn, Bremen, Germany..
    Zhang, Fan
    Univ Sussex, Dept Engn & Design, Brighton, England..
    Larsson, Alfred
    Lund Univ, Div Synchrotron Radiat Res, Lund, Sweden..
    Mansoor, Mubashir
    Istanbul Tech Univ, Dept Met & Mat Engn, Istanbul, Turkiye..
    Harlow, Gary S.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Kroll, Robin
    Univ Manchester, Dept Mat, Manchester, England..
    Carla, Francesco
    Diamond Light Source, Didcot, England..
    Hussain, Hadeel
    Diamond Light Source, Didcot, England..
    Engelberg, Dirk L.
    Univ Manchester, Dept Mat, Manchester, England..
    Derin, Bora
    Istanbul Tech Univ, Dept Met & Mat Engn, Istanbul, Turkiye..
    Pan, Jinshan
    KTH Royal Inst Technol, Div Surface & Corros Sci, Stockholm, Sweden..
    Understanding passive film degradation and its effect on hydrogen embrittlement of super duplex stainless steel-Synchrotron X-ray and electrochemical measurements combined with CalPhaD and ab-initio computational studies2023In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 628, article id 157364Article in journal (Refereed)
    Abstract [en]

    The passive film stability on stainless steel can be affected by hydrogen absorption and lead to microstructure embrittlement. This work shows that the absorption of hydrogen results in surface degradation due to oxide reduction and ionic defect generation within the passive film, which decomposes and eventually vanishes. The passive film provides a barrier to entering hydrogen, but when hydrogen is formed, atomic hydrogen infuses into the lattices of the austenite and ferrite phases, causing strain evolution, as shown by synchrotron x-ray diffraction data. The vacancy concentration and hence the strains increase with increasing electrochemical cathodic po-larization. Under cathodic polarization, the surface oxides are thermodynamically unstable, but the complete reduction is kinetically restrained. As a result, surface oxides remain present under excessive cathodic polari-zation, contesting the classical assumption that oxides are easily removed. Density-functional theory calculations have shown that the degradation of the passive film is a reduction sequence of iron and chromium oxide, which causes thinning and change of the semiconductor properties of the passive film from n-type to p-type. As a result, the surface loses its passivity after long cathodic polarization and becomes only a weak barrier to hydrogen absorption and hence hydrogen embrittlement.

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