| 1. |
- Boesenberg, Ulrike, et al.
(author)
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Hydrogen sorption properties of MgH2-LiBH4 composites
- 2007
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In: Acta Materialia. - : Elsevier BV. - 1873-2453 .- 1359-6454. ; 55:11, s. 3951-3958
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Journal article (peer-reviewed)abstract
- A detailed analysis of the reaction mechanism of the reactive hydride composite (RHC) MgH2 + 2LiBH(4) <-> MgB2 + 2LiH + 4H(2) was performed using high-pressure differential scanning calorimetry (HP-DSC) measurements and in situ synchrotron powder X-ray diffraction (XRD) measurements along with kinetic investigations using a Sievert-type apparatus. For the desorption the following two-step reaction has been observed: MgH2 + 2LiBH(4) <-> Mg + 2LiBH(4) + H-2 <-> MgB2 + 2LiH + 4H(2). However, this reaction is kinetically restricted and proceeds only at elevated temperatures. In contrast to the desorption reaction, LiBH4 and MgH2 are found to form simultaneously under fairly moderate conditions of 50 bar hydrogen pressure in the temperature range of 250-300 degrees C. As found in pure light metal hydrides, significant improvement of sorption kinetics is possible if suitable additives are used. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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| 2. |
- Eggert, Bruno G. F., et al.
(author)
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Exploring V-Fe-Co-Ni-Al and V-Fe-Co-Ni-Cu high entropy alloys for magnetocaloric applications
- 2022
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In: Journal of Alloys and Compounds. - : Elsevier. - 0925-8388 .- 1873-4669. ; 921
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Journal article (peer-reviewed)abstract
- A series of V1-x-Fe-Co-Ni-Al1+ x and V1-x-Fe-Co-Ni-Cu1+ x high entropy alloys with varying compositions (0 <= x <= 0.75) has been investigated for magnetocaloric applications. Compositions were selected according to established properties, such as configurational entropy, atomic size difference, and enthalpy of mixing. To study the influence of composition on magnetic ordering temperatures, the V and (Al/Cu) contents were changed while the content of Fe, Co and Ni was retained at 20 at. % each. The crystal structure and microstructure of the as-cast alloys were compared to literature phase guidelines and thermodynamic calculations based on the CALPHAD approach. The V-Fe-Co-Ni-Al compounds are monophasic and crystallize in a disordered body centered cubic structure or its ordered B2 variant, while the V-Fe-Co-Ni-Cu compounds are all multiphasic. Magnetic transitions in the V-Fe-Co-Ni-Al system span over 400 K, with Curie temperature ranging from 155 K in equiatomic VFeCoNiAl, to 456 K in non-equiatomic V0.25FeCoNiAl1.75. The V-Fe-Co-Ni-Cu alloys display magnetic transitions that span about 150 K, with Curie temperature ranging from 230 K for equiatomic VFeCoNiCu to 736 K for non-equiatomic V0.25FeCoNiCu1.75. The magnetic properties of the V-Fe-Co-Ni-Cu compounds were evaluated by means of density functional theory. Individual element-specific moments, magnetic exchange integrals between atomic pairs, and Curie temperatures were calculated. V0.85FeCoNiCu1.15 is selected due to its Curie temperature of 329 K, and its calculated isothermal entropy change of 0.75 J/kg.K for a field change of 5 T is comparable to other 3d metal-based high entropy alloys that form disordered solid solutions. (c) 2022 The Author(s). Published by Elsevier B.V. CC_BY_4.0
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| 3. |
- Galler, Anna, et al.
(author)
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Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics
- 2021
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In: npj Quantum Materials. - : Springer Science and Business Media LLC. - 2397-4648. ; 6:1
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Journal article (peer-reviewed)abstract
- Cerium-based intermetallics are currently attracting much interest as a possible alternative to existing high-performance magnets containing scarce heavy rare-earth elements. However, the intrinsic magnetic properties of Ce in these systems are poorly understood due to the difficulty of a quantitative description of the Kondo effect, a many-body phenomenon where conduction electrons screen out the Ce-4f moment. Here, we show that the Ce-4f shell in Ce–Fe intermetallics is partially Kondo screened. The Kondo scale is dramatically enhanced by nitrogen interstitials suppressing the Ce-4f contribution to the magnetic anisotropy, in striking contrast to the effect of nitrogenation in isostructural intermetallics containing other rare-earth elements. We determine the full temperature dependence of the Ce-4f single-ion anisotropy and show that even unscreened Ce-4f moments contribute little to the room-temperature intrinsic magnetic hardness. Our study thus establishes fundamental constraints on the potential of cerium-based permanent magnet intermetallics.
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| 4. |
- Herper, Heike C., et al.
(author)
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Magnetic properties of NdFe11Ti and YFe11Ti, from experiment and theory
- 2023
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In: Acta Materialia. - : Elsevier. - 1359-6454 .- 1873-2453. ; 242
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Journal article (peer-reviewed)abstract
- NdFe11Ti and YFe11Ti serve as prototypes for rare-earth (RE) lean or REfree magnets with the ThMn12-type structure. Although NdFe11Ti has been studied for a long time the origin of its complex magnetism at low temperature is so far not well-understood. We present a comprehensive theoretical and experimental study of the magnetic properties of NdFe11Ti and RE-free YFe11Ti to elucidate the influence of the 4f electrons. The partially localized 4 f electrons of Nd are the driving force behind the complex behavior of the magnetocrystalline anisotropy which changes from cone to uniaxial above 170 dK. The spontaneous magnetization and the five leading anisotropy constants were determined from high-quality single crystal samples over a wide temperature range using field dependencies of magnetization measured along the principle crystallographic directions. The experimental data are compared with density functional theory combined with a Hartree-Fock correction (+U) and an approximate dynamical mean-field theory.
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| 5. |
- Minella, Christian Bonatto, et al.
(author)
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Effect of Transition Metal Fluorides on the Sorption Properties and Reversible Formation of Ca(BH4)(2)
- 2011
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In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 115:5, s. 2497-2504
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Journal article (peer-reviewed)abstract
- Light metal borohydrides are considered as promising materials for solid state hydrogen storage. Because of the high hydrogen content of 11.5 wt % and the rather low dehydrogenation enthalpy of 32 kJ mol(-1)H(2), Ca(BH4)(2) is considered to be one of the most interesting compounds in this class of materials. In the present work, the effect of selected TM-fluoride (TM = transition metal) additives on the reversible formation of Ca(BH4)(2) was investigated by means of thermovolumetric, calorimetric, Fourier transform infrared spectroscopy, and ex situ, and in situ synchrotron radiation powder X-ray diffraction (SR-PXD) measurements. Furthermore, selected desorbed samples were analyzed by B-11{H-1} solid state magic angle spinning nuclear magnetic resonance (MAS NMR). Under the conditions used in this study (145 bar H-2 pressure and 350 degrees C), TiF4 and NbF5 were the only additives causing partial reversibility. In these two cases, B-11{H-1} MAS NMR analyses detected CaB6 and likely CaB12H12 in the dehydrogenation products. Elemental boron was found in the decomposition products of Ca(BH4)(2) samples with VF4, TiF3, and VF3. The results indicate an important role of CaB6 for the reversible formation of Ca(BH4)(2).
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| 6. |
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| 7. |
- Rao, Ziyuan, et al.
(author)
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Machine learning-enabled high-entropy alloy discovery
- 2022
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In: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 378:6615, s. 78-84
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Journal article (peer-reviewed)abstract
- High-entropy alloys are solid solutions of multiple principal elements that are capable of reaching composition and property regimes inaccessible for dilute materials. Discovering those with valuable properties, however, too often relies on serendipity, because thermodynamic alloy design rules alone often fail in high-dimensional composition spaces. We propose an active learning strategy to accelerate the design of high-entropy Invar alloys in a practically infinite compositional space based on very sparse data. Our approach works as a closed-loop, integrating machine learning with density-functional theory, thermodynamic calculations, and experiments. After processing and characterizing 17 new alloys out of millions of possible compositions, we identified two high-entropy Invar alloys with extremely low thermal expansion coefficients around 2 x 10-6 per degree kelvin at 300 kelvin. We believe this to be a suitable pathway for the fast and automated discovery of high-entropy alloys with optimal thermal, magnetic, and electrical properties.
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| 8. |
- Tian, Li-Yun, et al.
(author)
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Alloying effect on the order-disorder transformation in tetragonal FeNi
- 2021
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In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 11:1
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Journal article (peer-reviewed)abstract
- Tetragonal ([Formula: see text]) FeNi is a promising material for high-performance rare-earth-free permanent magnets. Pure tetragonal FeNi is very difficult to synthesize due to its low chemical order-disorder transition temperature ([Formula: see text] K), and thus one must consider alternative non-equilibrium processing routes and alloy design strategies that make the formation of tetragonal FeNi feasible. In this paper, we investigate by density functional theory as implemented in the exact muffin-tin orbitals method whether alloying FeNi with a suitable element can have a positive impact on the phase formation and ordering properties while largely maintaining its attractive intrinsic magnetic properties. We find that small amount of non-magnetic (Al and Ti) or magnetic (Cr and Co) elements increase the order-disorder transition temperature. Adding Mo to the Co-doped system further enhances the ordering temperature while the Curie temperature is decreased only by a few degrees. Our results show that alloying is a viable route to stabilizing the ordered tetragonal phase of FeNi.
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| 9. |
- Vekilova, Olga Yu., et al.
(author)
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Tuning the magnetocrystalline anisotropy of Fe3Sn by alloying
- 2019
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In: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 99:2
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Journal article (peer-reviewed)abstract
- The electronic structure, magnetic properties, and phase formation of hexagonal ferromagnetic Fe3Sn-based alloys have been studied from first principles and by experiment. The pristine Fe3Sn compound is known to fulfill all the requirements for a good permanent magnet, except for the magnetocrystalline anisotropy energy (MAE). The latter is large, but planar, i.e., the easy magnetization axis is not along the hexagonal c direction, whereas a good permanent magnet requires the MAE to be uniaxial. Here we consider Fe3Sn0.75M0.25, where M = Si, P, Ga, Ge, As, Se, In, Sb, Te, Pb, and Bi, and show how different dopants affect the MAE and can alter it from planar to uniaxial. The stability of the doped Fe3Sn phases is elucidated theoretically via the calculations of their formation enthalpies. A micromagnetic model is developed to estimate the energy density product (BH)(max) and coercive field mu H-0(c) of a potential magnet made of Fe3Sn0.75M0.25, the most promising candidate from theoretical studies. The phase stability and magnetic properties of the Fe3Sn compound doped with Sb and Mn have been checked experimentally on the samples synthesised using the reactive crucible melting technique as well as by solid state reaction. The Fe3Sn-Sb compound is found to be stable when alloyed with Mn. It is shown that even small structural changes, such as a change of the c/a ratio or volume, that can be induced by, e.g., alloying with Mn, can influence anisotropy and reverse it from planar to uniaxial and back.
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| 10. |
- Yang, Yongxiang, et al.
(author)
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REE Recovery from End-of-Life NdFeB Permanent Magnet Scrap: A Critical Review
- 2017
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In: Journal of Sustainable Metallurgy. - : Springer Science and Business Media LLC. - 2199-3831 .- 2199-3823. ; 3:1, s. 122-149
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Research review (peer-reviewed)abstract
- NdFeB permanent magnets have different life cycles, depending on the applications: from as short as 2–3 years in consumer electronics to 20–30 years in wind turbines. The size of the magnets ranges from less than 1 g in small consumer electronics to about 1 kg in electric vehicles (EVs) and hybrid and electric vehicles (HEVs), and can be as large as 1000–2000 kg in the generators of modern wind turbines. NdFeB permanent magnets contain about 31–32 wt% of rare-earth elements (REEs). Recycling of REEs contained in this type of magnets from the End-of-Life (EOL) products will play an important and complementary role in the total supply of REEs in the future. However, collection and recovery of the magnets from small consumer electronics imposes great social and technological challenges. This paper gives an overview of the sources of NdFeB permanent magnets related to their applications, followed by a summary of the various available technologies to recover the REEs from these magnets, including physical processing and separation, direct alloy production, and metallurgical extraction and recovery. At present, no commercial operation has been identified for recycling the EOL NdFeB permanent magnets and the recovery of the associated REE content. Most of the processing methods are still at various research and development stages. It is estimated that in the coming 10–15 years, the recycled REEs from EOL permanent magnets will play a significant role in the total REE supply in the magnet sector, provided that efficient technologies will be developed and implemented in practice.
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