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  • 1.
    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, ISSN 1996-1944, 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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  • 2.
    Tidefelt, Mattias
    et al.
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
    Löstrand, Julia
    Uppsala Univ, Div Mat Phys, Dept Phys & Astron, Box 530, SE-75121 Uppsala, Sweden..
    Goetz, Inga K.
    Uppsala Univ, Div Mat Phys, Dept Phys & Astron, Box 530, SE-75121 Uppsala, Sweden..
    Donzel-Gargand, Olivier
    Uppsala Univ, Div Solar Cell Technol, Dept Mat Sci & Engn, Angstrom Solar Ctr, S-75121 Uppsala, Sweden..
    Ericsson, Anders
    Lund Univ, Div Solid Mech, POB 118, SE-22100 Lund, Sweden..
    Han, Xiaoliang
    Leibniz Inst Solid State & Mat Res, Helmholtzstr 20, D-01069 Dresden, Germany..
    Joensson, Petra E.
    Uppsala Univ, Div Mat Phys, Dept Phys & Astron, Box 530, SE-75121 Uppsala, Sweden..
    Sahlberg, Martin
    Uppsala Univ, Dept Chem, Angstrom Lab, Box 538, SE-75121 Uppsala, Sweden..
    Kaban, Ivan
    Leibniz Inst Solid State & Mat Res, Helmholtzstr 20, D-01069 Dresden, Germany..
    Fisk, Martin
    Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund Univ, Div Solid Mech, POB 118, SE-22100 Lund, Sweden..
    In Situ Mapping of Phase Evolutions in Rapidly Heated Zr-Based Bulk Metallic Glass with Oxygen Impurities2024In: Advanced Science, E-ISSN 2198-3844, Vol. 11, no 16Article in journal (Refereed)
    Abstract [en]

    Metallic glasses exhibit unique mechanical properties. For metallic glass composites (MGC), composed of dispersed nanocrystalline phases in an amorphous matrix, these properties can be enhanced or deteriorated depending on the volume fraction and size distribution of the crystalline phases. Understanding the evolution of crystalline phases during devitrification of bulk metallic glasses upon heating is key to realizing the production of these composites. Here, results are presented from a combination of in situ small- and wide-angle X-ray scattering (SAXS and WAXS) measurements during heating of Zr-based metallic glass samples at rates ranging from 102 to 104 Ks-1 with a time resolution of 4ms. By combining a detailed analysis of scattering experiments with numerical simulations, for the first time, it is shown how the amount of oxygen impurities in the samples influences the early stages of devitrification and changes the dominant nucleation mechanism from homogeneous to heterogeneous. During melting, the oxygen rich phase becomes the dominant crystalline phase whereas the main phases dissolve. The approach used in this study is well suited for investigation of rapid phase evolution during devitrification, which is important for the development of MGC. Oxygen impurities impact on phase-transformations during rapid heating of Zr-based metallic glass Zr59.3Cu28.8Al10.4Nb1.5 is thoroughly investigated using a multi-technique approach. During devitrification, the extracted phase evolutions reveal that the phase fraction hierarchy correlates with the oxygen impurity concentration. Numerical simulations with a heterogeneous nucleation mode capture the experimental observations. During melting, the oxygen-rich phase becomes the dominant phase. image

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