Engineering topics

Sellmyer, DJ

Publications and source records attributed to Sellmyer, DJ.

At least 19 records

DOE OSTI2014

Permanent magnetism of intermetallic compounds between light and heavy transition-metal elements

First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectively. In the former, the unit cells form a prototypical motif where a heavy atom with high spin-orbit coupling and magnetocrystalline anisotropy is surrounded by many somewhat smaller M atoms with high magnetization, and the latter are Laves-phase derivatives of renewed interest in permanent magnetism. Our DFT calculations predict magnetic moments, magnetizations and anisotropies, as well as formation energies. The results are analyzed across the 4d and 5d series, especially with respect to hybridization effects between 3d and 4d/5d bands.

Kumar, P↗

DOE OSTI2013

Intrinsic Properties of Fe-Substituted L1(0) Magnets

First-principle supercell calculations are used to determine how 3d elemental additions, especially Fe additions, modify the magnetization, exchange and anisotropy of L1(0)-ordered ferromagnets. Calculations are performed using the VASP code and partially involve configurational averaging over site disorder. Three isostructural systems are investigated: Fe-Co-Pt, Mn-Al-Fe, and transition metal-doped Fe-Ni. In all three systems the iron strongly influences the magnetic properties of these compounds, but the specific effect depends on the host. In CoPt(Fe) iron enhances the magnetization, with subtle changes in the magnetic moments that depend on the distribution of the Fe and Co atoms. The addition of Fe to MnAl is detrimental to the magnetization, because it creates antiferromagnetic exchange interactions, but it enhances the magnetic anisotropy. The replacement of 50% of Mn by Fe in MnFeAl2 enhances the anisotropy from 1.77 to 2.5 MJ/m(3). Further, the substitution of light 3d elements such as Ti, V, Cr into L1(0)-ordered FeNi is shown to substantially reduce the magnetization.

Manchanda, P↗

DOE OSTI2013

Novel Nanostructured Rare-Earth-Free Magnetic Materials with High Energy Products

Novel nanostructured Zr 2 Co 11 –based magnetic materials are fabricated in a single step process using cluster–deposition method. Here, the composition, atomic ordering, and spin structure are precisely controlled to achieve a substantial magnetic remanence and coercivity, as well as the highest energy product for non–rare–earth and Pt–free permanent–magnet alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Magnetism of Rapidly Quenched Sm1-xZrxCo5 Nanocrystalline Materials

The effect of Zr addition on nanostructure and magnetic properties in nanocrystalline Sm1-xZrxCo5 (x = 0 - 0.6) has been investigated. (Sm, Zr)Co-5 with the CaCu5 structure was synthesized by melt spinning. The lattice parameters a and b decrease with x, whereas c increases. Thus, the unit cell volume of (Sm, Zr)Co-5 shrinks because the smaller Zr atoms occupy the sites of the larger Sm atoms. Zr addition decreases the grain size and induces the formation of planar defects. The coercivity decreases with x, due to weakening of magnetocrystalline anisotropy energy and effective intergrain exchange coupling. A very high coercivity of 39 kOe and energy product of 13.9 MGOe are obtained for x = 0. The remanence of (Sm, Zr)Co-5 increases with x. For x <= 0.4, the energy product slightly decreases with x. The results show that 40% of the Sm can be replaced by the less expensive Zr, with an energy-product reduction of only 10%. In addition, the planar defects are responsible for the change of coercivity mechanism from the nucleation-type of reverse domain for the x = 0 to the pinning-type of domain wall for the x = 0.4.

Zhang, WY↗

DOE OSTI2013

HfCo7-Based Rare-Earth-Free Permanent-Magnet Alloys

This study presents the structural and magnetic properties of melt-spun HfCo7, HfCo7-xFex (0.25 <= x <=), and HfCo7Six (0.2 <= x <= 1.2) alloys. Appreciable permanent-magnet properties with a magnetocrystalline anisotropy of about 9.6-16.5, Mergs/cm(3), a magnetic polarization J(s) approximate to 7.2-10.6 kG, and coercivities H-c = 0.5-3.0 kOe were obtained by varying the composition of these alloys. Structural analysis reveals that the positions of x-ray diffraction peaks of HfCo7 show good agreement with those corresponding to an orthorhombic structure having lattice parameters of about a = 4.719 angstrom, b = 4.278 angstrom, and c = 8.070 angstrom. Based on these results, a model crystal structure for HfCo7 is developed and used to estimate the magnetic properties of HfCo7 using density-functional calculations, which agree with the experimental results.

Das, B↗

DOE OSTI2013

Magnetic and Structural Properties of Rapidly Quenched Tetragonal Mn3-xGa Nanostructures

Nanostructured Mn3-x Ga ribbons with x = 0, 0.4, 0.9 and 1.1 were prepared using arc-melting, melt-spinning and annealing. As-spun samples crystallized into hexagonal D0(19) and cubic L2(1) Heusler crystal structures based on the concentration of Mn in Mn3-xGa. Upon vacuum-annealing the samples at 450 degrees C for about 50 hours, both the hexagonal and cubic structures transformed into a tetragonal D0(22) structure. High-temperature x-ray diffraction and high-temperature magnetometry showed that the samples with low Mn content (Mn-1.9 Ga and Mn-2.1 Ga) retain their tetragonal structure up to 850 K but the samples with high Mn concentrations (Mn-2.6 Ga and Mn-3.0 Ga) undergo a structural phase transition from tetragonal to hexagonal phases around 800 K. The magnetic properties of Mn3-x Ga ribbons were very sensitive to Mn concentration, where the magnetization and anisotropy energy increased and the coercivity decreased as x increased from 0 to 1.1. Although the Curie temperatures of Mn-2.6 Ga and Mn-3.0 Ga samples could not be determined because of the structural phase transition, the Curie temperature decreased with increasing x in Mn3-x Ga. The maximum magnetization of 57 emu/g (300 emu/cm(3)) and the coercivity of 6.5 kOe were measured in the Mn-1.9 Ga and Mn-3.0 Ga ribbons, respectively.

Huh, Y↗

DOE OSTI2013

Magnetism of MnBi-Based Nanomaterials

Nanostructured MnBi ribbons doped with impurity elements including B, C, Fe, Hf, Sm and Tb were prepared using the arc melting and melt-spinning techniques. The melt-spun ribbons were annealed in vacuum furnace at 350 degrees C to obtain the intended hexagonal structure. The external impurity doping made a significant change in the magnetic properties of the nanostructured MnBi ribbons including a decrease in saturation magnetization (M-s) and anisotropy energy (K) and an increase in coercivity H-c. However, Hf and C co-doping showed the opposite effect with a small increase in both M-s and K. Interestingly, the anisotropy energy of the boron doped sample increased by about 15% irrespective of the small decrease in magnetization. A significant increase in H-c of MnBi ribbons was found due to Hf, Tb and Sm doping. H-c as high as 13 kOe was achieved in Hf-doped sample after the sample was aligned in a magnetic field. A thermal hysteresis was observed at the structural phase transition of MnBi, which shifts by about 5 K towards higher temperatures due to impurity doping. The observed magnetic properties of the impurity doped MnBi ribbons are explained as the consequences of the disorder and the competing ferromagnetic and antiferromagnetic interactions.

Kharel, P↗

DOE OSTI2013

Finite-Temperature Micromagnetism

It is investigated how magnetic hysteresis is affected by finite-temperature excitations, using soft regions in hard-magnetic matrices as model systems. In lowest order, magnetization processes are described by the traditional approach of using finite-temperature materials constants such as K-1(T). Nanoscale excitations are usually small perturbations. For example, a Bloch summation over all magnon wave vectors shows that remanence is slightly enhanced, because long-wavelength excitations are suppressed. However, a reverse magnetic field enhances the effect of thermal excitations and causes a small reduction of the coercivity. To describe such effects, we advocate micromagnetic calculations where finite-temperature fluctuations are treated as small corrections to the traditional approach, as contrasted to full-scale Monte Carlo simulations.

Skomski, R↗

DOE OSTI2013

Predicting the Future of Permanent-Magnet Materials

There are two main thrusts towards new permanent-magnet materials: improving extrinsic properties by nanostructuring and intrinsic properties by atomic structuring. Theory-both numerical and analytical-plays an important role in this ambitious research. Our analysis of aligned hard-soft nanostructures shows that soft-in-hard geometries are better than hard-in-soft geometries and that embedded soft spheres are better than sandwiched soft layers. Concerning the choice of the hard phase, both a high magnetization and a high anisotropy are necessary. As an example of first-principle research, we consider interatomic Mn exchange in MnAl and find strongly ferromagnetic intralayer exchange, in spite of the small Mn-Mn distances.

Skomski, R↗

DOE OSTI2013

Structural and magnetic properties of Pr-alloyed MnBi nanostructures

The structural and magnetic properties of Pr-alloyed MnBi (short MnBi-Pr) nanostructures with a range of Pr concentrations are investigated. The nanostructures include thin films having Pr concentrations 0, 2, 3, 5 and 9 at.% and melt-spun ribbons having Pr concentrations 0%, 2%, 4% and 6%, respectively. Addition of Pr into the MnBi lattice has produced a significant change in the magnetic properties of these nanostructures including an increase in coercivity and structural phase transition temperature, and a decrease in saturation magnetization and anisotropy energy. The highest value of coercivity measured in the films is 23 kOe and in the ribbons is 5.6 kOe. The observed magnetic properties are explained as the consequences of competing ferromagnetic and antiferromagnetic interactions.

Kharel, P↗

DOE OSTI2012

Assembly of uniaxially aligned rare-earth-free nanomagnets

We report HfCo7 nanoparticles with appreciable permanent-magnet properties (magnetocrystalline anisotropy K-1 approximate to 10 Mergs/cm(3), coercivity H-c approximate to 4.4 kOe, and magnetic polarization J(s) approximate to 10.9 kG at 300 K) deposited by a single-step cluster-deposition method. The direct crystalline-ordering of nanoparticles during the gas-aggregation process, without the requirement of a high-temperature thermal annealing, provides an unique opportunity to align their easy axes uniaxially by applying a magnetic field of about 5 kOe prior to deposition, and subsequently to fabricate exchange-coupled nanocomposites having J(s) as high as 16.6 kG by co-depositing soft magnetic Fe-Co. This study suggests HfCo7 as a promising rare-earth-free permanent-magnet alloy, which is important for mitigating the critical-materials aspects of rare-earth elements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4753950]

Balamurugan, B↗

DOE OSTI2012

Prospects for nanoparticle-based permanent magnets

Magnetic nanoparticles smaller than similar to 15 nm in diameter and with high magnetocrystalline anisotropies K-1 >= 1 MJ m(-3) can be used as building blocks for next-generation permanent magnets. Advances in processing steps are discussed, such as self-assembly, alignment of the easy axes and appropriate nanostructuring that will enable the fabrication of densely packed nanopartide assemblies with improved permanent-magnet properties. This study also proposes an idealized nanocomposite structure for nanoparticle-based future permanent magnets with enhanced energy products. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Balamurugan, B↗

DOE OSTI2012

Hysteresis and relaxation in granular permanent magnets

Some nontrivial aspects of the magnetic and structural characterization of hard-magnetic nanoparticles are investigated. Dilute ensembles are well-described by mean-field theory, although there is an asymmetry between exchange and magnetostatic interaction fields. Corrections to the mean-field approximation are caused by cooperative effects and have the character of Onsager reaction fields, which are much stronger in micromagnetism than in atomic-scale magnetism. The slow dynamics of zero-field-cooled (ZFC) magnetization curves is strongly affected by the particles' magnetic anisotropy, which reduces the corresponding energy-barrier height from 25 to 19.1 k(B)T. (C) 2012 American Institute of Physics. [doi:10.1063/1.3672845]

Skomski, R↗

DOE OSTI2012

Structural, magnetic, and electron transport properties of MnBi:Fe thin films

The structural, magnetic, and electron transport properties of Mn{sub 55-x}Fe{sub x}Bi{sub 45} (x = 0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration ({<=}4%) are metallic, but the resistivity increases unexpectedly as the concentration reaches 5%, where the resistance increases with decreasing temperature below 300 K. First-principle calculations suggest that the observed magnetic properties can be understood as the consequences of competing ferromagnetic and antiferromagnetic exchange interactions between the interstitial atom and the rest of the MnBi lattice.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Magnetism of directly ordered Sm-Co clusters

Sm-Co bulk alloys have shown superior permanent-magnet properties, but research on Sm-Co nanoparticles is challenging because of the need to control particle size, size-distribution, crystalline ordering, and phase purity. In the present study, a cluster-deposition method was used to produce Sm-Co nanoparticles having desired crystal structures without the requirement of subsequent high-temperature thermal annealing. Poorly crystallized SmCo5 nanoparticles exhibit a low room-temperature coercivity of only 100 Oe, whereas crystalline SmCo5 and Sm2Co17 nanoparticles show room-temperature coercivities of 2000 and 750 Oe, respectively. The direct synthesis of Sm-Co nanoparticles having sizes of less than 10 nm and a high degree of atomic ordering is an important step toward creating nanoparticle building blocks for permanent-magnets and other significant applications. (C) 2012 American Institute of Physics. [doi:10.1063/1.3677668]

Balamurugan, B↗

DOE OSTI2012

Magnetism of dilute Co(Hf) and Co(Pt) nanoclusters

An investigation of the magnetic properties of Co-rich nanoparticles alloyed with a small fraction of Pt and Hf is presented. Co(Hf) and Co(Pt) nanoparticles with less than 15 at% of dopants were produced using a cluster-deposition method. The nanoparticles have sizes of less than 10 nm and show improved magnetic properties upon doping. Maximum coercivities of 900 Oe (at 300 K) and 2000 Oe (at 10 K) were observed for Co nanoparticles alloyed with 14.1 at% of Hf. Doped nanoparticles also exhibit high anisotropies, such as K-1 = 9.98 Mergs/cm(3) (14.1 at% of Hf) and K-1 = 8.24 Mergs/cm(3) (9.5 at% of Pt), as compared to Co nanoparticles (K-1 = 6.21 Mergs/cm(3)). (C) 2012 American Institute of Physics. [doi:10.1063/1.3678582]

Balamurugan, B↗

DOE OSTI2012

Ultrahard magnetic nanostructures

The performance of hard-magnetic nanostructures is investigated by analyzing the size and geometry dependence of thin-film hysteresis loops. Compared to bulk magnets, weight and volume are much less important, but we find that the energy product remains the main figure of merit down to very small features sizes. However, hysteresis loops are much easier to control on small length scales, as epitomized by Fe-Co-Pt thin films with magnetizations of up to 1.78 T and coercivities of up to 2.52 T. Our numerical and analytical calculations show that the feature size and geometry have a big effect on the hysteresis loop. Layered soft regions, especially if they have a free surface, are more harmful to coercivity and energy product than spherical inclusions. In hard-soft nanocomposites, an additional complication is provided by the physical properties of the hard phases. For a given soft phase, the performance of a hard-soft composite is determined by the parameter (M-s - M-h)/K-h. (C) 2012 American Institute of Physics. [doi:10.1063/1.3679453]

Sahota, PK↗

DOE OSTI2011

Cluster synthesis of monodisperse rutile-TiO2 nanoparticles and dielectric TiO2-vinylidene fluoride oligomer nanocomposites

The embedding of oxide nanoparticles in polymer matrices produces a greatly enhanced dielectric response by combining the high dielectric strength and low loss of suitable host polymers with the high electric polarizability of nanoparticles. The fabrication of oxide-polymer nanocomposites with well-controlled distributions of nanoparticles is, however, challenging due to the thermodynamic and kinetic barriers between the polymer matrix and nanoparticle fillers. In the present study, monodisperse TiO2 nanoparticles having an average particle size of 14.4 nm and predominant rutile phase were produced using a cluster-deposition technique without high-temperature thermal annealing and subsequently coated with uniform vinylidene fluoride oligomer (VDFO) molecules using a thermal evaporation source, prior to deposition as TiO2-VDFO nanocomposite films on suitable substrates. The molecular coatings on TiO2 nanoparticles serve two purposes, namely to prevent the TiO2 nanoparticles from contacting each other and to couple the nanoparticle polarization to the matrix. Parallel-plate capacitors made of TiO2-VDFO nanocomposite film as the dielectric exhibit minimum dielectric dispersion and low dielectric loss. Dielectric measurements also show an enhanced effective dielectric constant in TiO2-VDFO nanocomposites as compared to that of pure VDFO. This study demonstrates for the first time a unique electroactive particle coating in the form of a ferroelectric VDFO that has high-temperature stability as compared to conventionally used polymers for fabricating dielectric oxide-polymer nanocomposites.

Balasubramanian, B↗