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Publications (10 of 108) Show all publications
Pacheco, V., Skårman, B., Olsson, F., Karlsson, D., Vidarsson, H. & Sahlberg, M. (2023). Additive Manufacturing of MnAl(C)-Magnets. Alloys, 2(2), 100-109
Open this publication in new window or tab >>Additive Manufacturing of MnAl(C)-Magnets
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2023 (English)In: Alloys, E-ISSN 2674-063X, Vol. 2, no 2, p. 100-109Article in journal (Refereed) Published
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-517381 (URN)10.3390/alloys2020007 (DOI)
Funder
Swedish Foundation for Strategic Research, GSn15-0008
Available from: 2023-12-07 Created: 2023-12-07 Last updated: 2023-12-07
Shtender, V., Smetana, V., Crivello, J.-C., Gondek, L., Przewozznik, J., Mudring, A.-V. & Sahlberg, M. (2023). Honeycomb Constructs in the La-Ni Intermetallics: Controlling Dimensionality via p-Element Substitution. Inorganic Chemistry, 62(37), 14843-14851
Open this publication in new window or tab >>Honeycomb Constructs in the La-Ni Intermetallics: Controlling Dimensionality via p-Element Substitution
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2023 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 62, no 37, p. 14843-14851Article in journal (Refereed) Published
Abstract [en]

The new ternary compounds La15Ni13Bi5 and La9Ni8Sn5 were obtained by arc melting under argon from appropriate amounts of the elements and subsequent annealing at 800 degrees C for 2 weeks. Single-crystal X-ray diffraction reveals that they represent two new structure types: La15Ni13Bi5 crystallizes in the hexagonal space group P62m [hP33, a = 14.995(3), c = 4.3421(10) Å, V = 845.5(4) Å3, Z = 1] and La9Ni8Sn5 in P63/m [hP88, a = 23.870(15), c = 4.433(3) Å, V = 2187(3) Å3, Z = 4]. The crystal structures of both compounds are characterized by hexagonal honeycomb-based motifs formed by Ni and Sn that extend along the c axis. The building motif with its three-blade wind turbine shape is reminiscent of the organic molecule triptycene and is unprecedented in extended solids. First-principles calculations have been performed in order to analyze the electronic structure and provide insight into chemical bonding. They reveal significant electron transfer from La to Ni and the respective p-element, which supports the formation of the polyanionic Ni-p-element network. DFT calculations suggest paramagnetic-like behavior for both compounds, which was confirmed by magnetic measurements.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2023
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-514755 (URN)10.1021/acs.inorgchem.3c00502 (DOI)001064319200001 ()37676690 (PubMedID)
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research, EM16-0039
Available from: 2023-10-24 Created: 2023-10-24 Last updated: 2023-10-24Bibliographically approved
Oji, U., Pacheco, V., Sahlberg, M., Backs, A., Woracek, R., Pooley, D. E., . . . Kardjilov, N. (2023). Implementation of time of flight polarized neutron imaging at IMAT-ISIS. Materials & design, 235, Article ID 112429.
Open this publication in new window or tab >>Implementation of time of flight polarized neutron imaging at IMAT-ISIS
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2023 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 235, article id 112429Article in journal (Refereed) Published
Abstract [en]

In this study, we report the first case of design and implementation of a polarized neutron imaging option on the Imaging and Materials Science & Engineering Station (IMAT). This is a significant addition to the capabilities of the station that allows the characterization of advanced magnetic materials for different engineering applications. Combining its time-of-flight feature with a polarized beam yields data that facilitate both quantitative and qualitative analysis of magnetic materials. Using the simple field of an aluminium solenoid, we perform a characterization of the new setup. In addition, we present polarized measurements of additively manufactured (AM) MnAl samples where the magnetic anisotropy due to the fabrication process has been investigated as a first scientific application of the setup. The results indicate that the anisotropy of the material can be engineered through variation of the AM fabrication parameters.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Additive manufacturing, Polarized neutron imaging, Magnetic structures
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-517378 (URN)10.1016/j.matdes.2023.112429 (DOI)001111557500001 ()
Funder
Swedish Research Council, 2022-03069Swedish Foundation for Strategic Research
Available from: 2023-12-07 Created: 2023-12-07 Last updated: 2023-12-15Bibliographically approved
Hedlund, D., Rosenqvist Larsen, S., Sahlberg, M., Svedlindh, P. & Shtender, V. (2023). Influence of Mn content on the magnetic properties of the hexagonal Mn (Co,Ge)2 phase. Scripta Materialia, 233, Article ID 115534.
Open this publication in new window or tab >>Influence of Mn content on the magnetic properties of the hexagonal Mn (Co,Ge)2 phase
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2023 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 233, article id 115534Article in journal (Refereed) Published
Abstract [en]

Herein, we report on the effect of Mn content on the magnetic properties of the hexagonal Mn(Co,Ge)2 with composition Mn36+xCo49-xGe15.This compound was previously described as Mn2Co3Ge (MgZn2-type structure), but later as Mn(Co,Ge)2 with its own structure type, all samples in this work follow the same superstructure model. Samples were synthesized by induction melting, the crystal structures were evaluated using a combination of X-ray diffraction together with scanning electron microscopy equipped and an energy dispersive X-ray spectroscopy detector. The Curie temperature (TC) is shifted towards lower temperature as the Mn content is increased. On the other hand, the spin reorientation temperature (TSRT) increases and the magnetic moment decreases as the Mn content is increased. The magnetocaloric properties were investigated for the x = 1 alloy, Mn37Co48Ge15. It was found that the isothermal entropy change is 2 J kg−1 K−1 at room temperature for an applied field of 5 T.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Permanent magnets, Intermetallic compound, Synthesis, Magnetocalloric properties, Crystal structure
National Category
Condensed Matter Physics Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-504952 (URN)10.1016/j.scriptamat.2023.115534 (DOI)001001481400001 ()
Funder
Swedish Foundation for Strategic Research, EM16-0039Swedish Research Council, 2019-00207
Available from: 2023-06-19 Created: 2023-06-19 Last updated: 2023-06-19Bibliographically approved
Ghorai, S., Cedervall, J., Clulow, R., Huang, S., Ericsson, T., Häggström, L., . . . Svedlindh, P. (2023). Site-specific atomic substitution in a giant magnetocaloric Fe2P-type system. Physical Review B, 107(10), Article ID 104409.
Open this publication in new window or tab >>Site-specific atomic substitution in a giant magnetocaloric Fe2P-type system
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2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 10, article id 104409Article in journal (Refereed) Published
Abstract [en]

Giant magnetocaloric (GMC) materials constitute a requirement for near room temperature magnetic refrigeration. (Fe,Mn)2(P,Si) is a GMC compound with strong magnetoelastic coupling. The main hindrance towards application of this material is a comparably large temperature hysteresis, which can be reduced by metal site substitution with a nonmagnetic element. However, the (Fe,Mn)2(P,Si) compound has two equally populated metal sites, the tetrahedrally coordinated 3f and the pyramidally coordinated 3g sites. The magnetic and magnetocaloric properties of such compounds are highly sensitive to the site specific occupancy of the magnetic atoms. Here we have attempted to study separately the effect of 3f and 3g site substitution with equal amounts of vanadium. Using formation energy calculations, the site preference of vanadium and its influence on the magnetic phase formation are described. A large difference in the isothermal entropy change (as high as 44\%) with substitution in the 3f and 3g sites is observed. The role of the lattice parameter change with temperature and the strength of the magnetoelastic coupling on the magnetic properties are highlighted.

Place, publisher, year, edition, pages
American Physical Society, 2023
National Category
Condensed Matter Physics Materials Chemistry
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
urn:nbn:se:uu:diva-487262 (URN)10.1103/PhysRevB.107.104409 (DOI)000974419900006 ()
Funder
Swedish Foundation for Strategic Research, EM-16-0039Swedish Research Council, 2019-00645StandUpeSSENCE - An eScience CollaborationSwedish National Infrastructure for Computing (SNIC)
Available from: 2022-10-26 Created: 2022-10-26 Last updated: 2023-05-26Bibliographically approved
Witman, M. D., Ling, S., Wadge, M., Bouzidi, A., Pineda-Romero, N., Clulow, R., . . . Stavila, V. (2023). Towards Pareto optimal high entropy hydrides via data-driven materials discovery. Journal of Materials Chemistry A, 11(29), 15878-15888
Open this publication in new window or tab >>Towards Pareto optimal high entropy hydrides via data-driven materials discovery
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2023 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, E-ISSN 2050-7496, Vol. 11, no 29, p. 15878-15888Article in journal (Refereed) Published
Abstract [en]

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ∼5 kJ molH2−1) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ molH2−1) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-511740 (URN)10.1039/d3ta02323k (DOI)001023704200001 ()
Funder
NordForsk, 81492
Available from: 2023-09-21 Created: 2023-09-21 Last updated: 2023-09-21Bibliographically approved
Larsson, L., D'Elia, F., Maimaitiyili, T., Sahlberg, M. & Persson, C. (2023). Using neutron diffraction to reveal the effect of build direction and laser scan strategy on texture formation in an additively manufactured magnesium alloy. In: : . Paper presented at Swedish Neutron Week, Stockholm, Sweden, 29 May-2 June, 2023.
Open this publication in new window or tab >>Using neutron diffraction to reveal the effect of build direction and laser scan strategy on texture formation in an additively manufactured magnesium alloy
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2023 (English)Conference paper, Oral presentation only (Other academic)
Abstract [en]

Magnesium-rare earth alloys show promise for use in temporary bone substitutes because of their high strength in comparison to other biodegradable materials, in combination with their antibacterial properties.  Advancements in 3D-printing techniques, such as laser powder bed fusion (LPBF), has further driven the interest in these alloys for use as patient-specific implants. The connection between LPBF process parameters and the resulting microstructure of biodegradable magnesium alloys is however not yet fully understood, despite the known influence of the microstructure on the material’s degradation rate and mechanical properties.

 For other alloys, the applied laser scanning strategies have been shown to enable tailoring of crystallographic textures locally within the printed component [1]. The present work explored the potential of tailoring the final part microstructure using different scan strategies and build orientation of a biodegradable magnesium alloy (WE43, composition Mg-4wt%Y-3wt%Nd-0.5wt%Zr, NMD GmbH). Samples were printed in an EOS M100 machine with gas-atomized spherical powder using two sets of laser scan strategies (67⁰ rotation or 90⁰ rotation between consecutively scanned layers) and build directions (horizontal and vertically printed samples). The microstructure of the materials was characterized in terms of density, phase composition and local texture. In order to determine the bulk texture of the as-printed components, neutron diffraction was used. This enables measurements on a large sample volume, in this case 10 mm diameter cylinders, ensuring that observations are representative of the whole sample. Variation of neutron diffracted intensities for 6 individual reflections [(100), (002), (101), (102), (110) and (103)] were collected for each orientation on the MEREDIT instrument at the Nuclear Physics Institute, Czech Republic. The data was analyzed using ATEX software. The orientation distribution function (ODF) was calculated for each sample, and pole figures for predefined reflections were calculated for easy comparison of all samples.

 The findings in this work suggest that there are possibilities of tailoring the microstructure using laser scan strategy when manufacturing future biodegradable implants of Mg alloys. However, alloy microstructure is more affected by the build direction, demonstrating the importance of sample design and building strategy when seeking to tailor microstructure and resulting material properties to the desired application. 

 The authors would like to acknowledge VINNOVA’s Competence Centre in Additive Manufacturing for the Life Sciences AM4Life (Grant no: 2019-00029) and the Swedish Foundation for Strategic Research (SSF) within the Swedish national graduate school in neutron scattering (SwedNess). Neutron measurements were performed using the MEREDIT instrument at the CANAM infrastructure of the NPI CAS Rez near Prague, Czech Republic.

 REFERENCES

[1] Jithin James Marattukalam et al. The effect of laser scanning strategies on texture, mechanical properties, and site-specific grain orientation in selective laser melted 316L SS, Materials & Design, Volume 193, 2020, 108852, ISSN 0264-1275.

National Category
Engineering and Technology
Identifiers
urn:nbn:se:uu:diva-509439 (URN)
Conference
Swedish Neutron Week, Stockholm, Sweden, 29 May-2 June, 2023
Available from: 2023-08-18 Created: 2023-08-18 Last updated: 2023-08-21Bibliographically approved
Zlotea, C., Bouzidi, A., Montero, J., Ek, G. & Sahlberg, M. (2022). Compositional effects on the hydrogen storage properties in a series of refractory high entropy alloys. Frontiers in Energy Research, 10, Article ID 109725.
Open this publication in new window or tab >>Compositional effects on the hydrogen storage properties in a series of refractory high entropy alloys
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2022 (English)In: Frontiers in Energy Research, E-ISSN 2296-598X, Vol. 10, article id 109725Article in journal (Refereed) Published
Abstract [en]

The possible combinations in the multidimensional space of high entropy alloys are extremely broad, which makes the incremental experimental research limited. As a result, establishing trends with well-known empirical parameters (lattice distortion, valence electron concentration etc.) and predicting effects of the chemical composition change are vital to guide future research in the field of materials science. In this context, we propose a strategy to rationalize the effect of chemical composition change on the hydrogen sorption properties in a series of high entropy alloys: Ti0.30V0.25Zr0.10Nb0.25 M (0.10) with M = Mg, Al, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ta and null (corresponding quaternary alloy). All materials are bcc alloys and absorb hydrogen at room temperature forming fcc or pseudo-fcc dihydride phases. The maximum hydrogen storage capacity at room temperature strongly depends on the valence electron concentration (VEC) of the alloys: the capacity is high (1.5-2.0 H/M) for low values of VEC (< 4.9) whereas, a drastic fading is observed for VEC & GE;4.9 which is the case for alloys with M being a late 3d transition metal. The structural analysis suggests that steric effects might not be responsible for this trend and electronic reasons may be invoked. Increasing the VEC by alloying with late 3d transition metals will fill the unoccupied valence states and the electrons from interstitial hydrogens can no longer be accommodated, which is unfavorable for hydrogen storage. Moreover, the onset temperature of desorption increases almost linearly with VEC for this composition series. These findings suggest that alloys with low VEC are more likely to become promising candidates for hydrogen storage.

Place, publisher, year, edition, pages
Frontiers Media S.A., 2022
Keywords
high entropy alloys, hydrogen storage, chemical composition, valence electron, concentration, lattice structure
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:uu:diva-488235 (URN)10.3389/fenrg.2022.991447 (DOI)000872381900001 ()
Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2022-11-14Bibliographically approved
Pasquini, L., Sakaki, K., Akiba, E., Allendorf, M. D., Alvares, E., Ares, J. R., . . . Yartys, V. A. (2022). Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties. Progress in Energy, 4(3), Article ID 032007.
Open this publication in new window or tab >>Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties
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2022 (English)In: Progress in Energy, E-ISSN 2516-1083, Vol. 4, no 3, article id 032007Article, review/survey (Refereed) Published
Abstract [en]

Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure and temperature conditions. Therefore, they are expected to play an important role in the clean energy transition and in the deployment of hydrogen as an efficient energy vector. This review, by experts of Task 40 'Energy Storage and Conversion based on Hydrogen' of the Hydrogen Technology Collaboration Programme of the International Energy Agency, reports on the latest activities of the working group 'Magnesium- and Intermetallic alloys-based Hydrides for Energy Storage'. The following topics are covered by the review: multiscale modelling of hydrides and hydrogen sorption mechanisms; synthesis and processing techniques; catalysts for hydrogen sorption in Mg; Mg-based nanostructures and new compounds; hydrides based on intermetallic TiFe alloys, high entropy alloys, Laves phases, and Pd-containing alloys. Finally, an outlook is presented on current worldwide investments and future research directions for hydrogen-based energy storage.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2022
Keywords
hydrogen storage materials, magnesium, intermetallic alloys, multiscale modelling, energy storage, catalysts, nanostructure
National Category
Energy Engineering
Identifiers
urn:nbn:se:uu:diva-521506 (URN)10.1088/2516-1083/ac7190 (DOI)001091284500001 ()
Funder
EU, Horizon 2020, 778307Australian Research Council, DP150101708Australian Research Council, LE0989180Australian Research Council, LE0775551
Available from: 2024-01-29 Created: 2024-01-29 Last updated: 2024-02-27Bibliographically approved
Clulow, R., Hedlund, D., Vishina, A., Svedlindh, P. & Sahlberg, M. (2022). Magnetic and Structural Properties of the Fe5Si1-xGexB2 System. Journal of Solid State Chemistry, 316, Article ID 123576.
Open this publication in new window or tab >>Magnetic and Structural Properties of the Fe5Si1-xGexB2 System
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2022 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 316, article id 123576Article in journal (Refereed) Published
Abstract [en]

A series of compounds with compositions Fe5Si1-xGexB2 were synthesised and their structural and magnetic properties were investigated. The Mo5SiB2-type structure with tetragonal I4/mcm space group is maintained for all compounds with x < 0.15, which is estimated as the compositional limit of the system. The unit cell pa-rameters expand with Ge content before reaching a plateau of a = 5.5581(1) and c = 10.3545(1) angstrom at x = 0.15. The saturation magnetisation (MS) decreased slightly with increasing Ge content whilst the magnetocrystalline anisotropy energy (MAE) remains almost unaffected. The Curie temperature for all compounds studied is at 790 K whilst the spin-reorientation temperature shows suppression from 172 K to 101 K where x = 0.15. Ab Initio calculations reveal an increase in MAE for compositions up to x = 0.25 and a decreased magnitude of MAE of-0.14 MJ/m3 for the hypothetical compound Fe5GeB2 relative to the parent compound Fe5SiB2.

National Category
Condensed Matter Physics
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
urn:nbn:se:uu:diva-473290 (URN)10.1016/j.jssc.2022.123576 (DOI)000863761000008 ()
Funder
Swedish Foundation for Strategic Research, EM-16-0039Swedish Research Council, 2019-00207
Available from: 2022-04-25 Created: 2022-04-25 Last updated: 2022-10-28Bibliographically approved
Projects
Application for travel funding: Solid Compounds of Transition Elements. Annecy, Frankrike. 5-10 September 2010 [2010-06401_VR]; Uppsala UniversityDevelopment of instrumentation and competence for in situ studies using thermal analysis in neutron scatering [2018-03439_VR]; Uppsala University
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0002-6486-5156

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