Magnetic properties enhancement of Nd2Fe14B/α-Fe nanocomposites by Ta substitution

Nanostructured Nd_9.5Fe_84−xB_6.5Ta_x (x=0, 0.5, 1, 1.5, and 2) ribbons composed of Nd₂Fe₁₄B and α-Fe phases with a high coercivity and maximum energy product are fabricated by direct melt spinning. The effects of Ta addition on the structures and magnetic properties of melt-spun Nd_9.5Fe_84−xB_6.5Ta_x (x=0, 0.5, 1, 1.5, and 2) ribbons have been investigated. Compared with addition-free ribbons, small addition of Ta is found to reduce the grain sizes of the samples and improve their magnetic properties due to a strong exchange coupling between the Nd₂Fe₁₄B hard phase and α-Fe soft phase. A coercive field of 750 kA/m and a maximum energy product of 158 kJ/m³ in melt-spun Nd_9.5Fe_82.5B_6.5Ta_1.5 ribbons are obtained at room temperature.     

A first-principles study of the properties of P-43m-Si3×2 (X = N,P and As)

The new P-43m-Si₃P₂ and P-43m-Si₃As₂ structures are predicted using the first-principles approach based density functional theory (DFT). The elastic constants, structural stability, phonon dispersion spectra, band structures, density of states, and optical properties of P-43m-Si₃×₂ (X=N, P and As) have been analyzed. The values of the elastic constants indicate that their structures are mechanically stable. Each elastic constant of the Si₃N₂ is greater than the corresponding elastic constants of Si₃P₂ and Si₃As₂. The Young's moduli, shear moduli, bulk moduli, Pugh ratios and Poisson's ratios of P-43m-Si₃×₂ are calculated at 0 GPa. Si₃N₂ has a larger Young's modulus, so it has higher hardness and good resistance to deformation. The bulk moduli of P-43m-Si₃×₂ are isotropic. The shear modulus of Si₃As₂ is anisotropic. The Pugh ratios of P-43m-Si₃×₂ are 0.50, 0.49 and 0.39, respectively. Their Poisson's ratios are 0.28, 0.29 and 0.33, respectively. The results show that they are brittle materials at zero pressure. The calculated phonon spectra confirm that they are dynamically stable. The calculated enthalpy of formation indicates their thermodynamic stability. The energy band gaps of P-43m-Si₃×₂ calculated by HSE06 hybrid function are 0.786, 0.955 and 0.343 eV, respectively. Si₃N₂ has a direct bandgap, Si₃P₂ and Si₃As₂ have indirect bandgaps. The dielectric functions, refractive indices, optical reflectance spectra, absorption coefficients, conductivities and loss functions of P-43m-Si₃×₂ are calculated. The calculated static dielectric constants of P-43m-Si₃×₂ are 5.207, 9.237 and 10.072, respectively. The maximum values of the loss functions of P-43m-Si₃×₂ are 6.408, 5.672 and 5.276 eV, respectively.     

A57Fe Mössbauer study of Nd(Fe0.5Co0.5)9Si2

A⁵⁷Fe Mössbauer study of Nd(Fe_0.5Co_0.5)₉Si₂ has been carried out over the temperature range 4.2–295 K. The analysis of the Mössbauer spectra, combined with X-ray diffraction on a magnetically aligned powder sample, shows that the easy-magnetization direction lies in the basal plane of this tetragonal BaCd₁₁ structure at 295 K, but is canted at an angle of 29(5) above the basal plane at 4.2 K. AC susceptibility measurements performed in the temperature range 77–295 K reveal a peak spanning the range 87–106 K, with the maximum occurring at 96 K. From these data, we conclude that there is a spin-reorientation from basal c-plane to a canted magnetic structure in this compound, with an onset at 96 K as the temperature decreases.     

Relaxation of the normal electrical resistivity induced by high-pressure in strongly underdoped YBa2Cu3O7–δ single crystals

We investigate the relaxation of the normal electrical resistivity, induced by high-pressure in YBa₂Cu₃O_6.45 single crystals. It is determined that the pressure affects to the phase composition of the sample. Under pressure phases with different (but similar) critical temperatures form. It is determined that the application-removal pressure process is completely reversible. Above T_c the temperature dependence of the resistivity in the layers' plane at different hydrostatic pressures can be approximated with high accuracy with the scattering of electrons by phonons model. With increasing pressure, the residual resistance is reduced and the contribution of intraband s–s scattering increases. Additionally, the role of the interband s–d scattering and the Debye temperature is enhanced.     

CALCULATION OF DEMAGNETIZATION CURVES OF NANOCOMPOSITE Pr2Fe14B/α－Fe MAGNETS USING A ONE-DIMENSIONAL MODEL

The demagnetization curves of nanocomposite magnets have been calculated using a one-dimensional model. The results are in agreement with experimental results. The shoulders of the demagnetization curve have also been explained based on the model.     

Magnetic properties of (Fe, Fe–B)/γ-Fe2O3 core shell nanostructure

Temperature-dependent magnetic properties of a core/shell nanostructure are reported employing magnetometry and electron magnetic resonance (EMR) spectroscopy. Structural characterization of the sample synthesized by NaBH₄ reduction of FeCl₃ was done by x-ray diffraction, TEM and Mössbauer spectroscopy and showed a core/shell nanostructure with a core of diameter D?20 nm consisting of α-Fe and amorphous Fe–B alloy and a shell of 7 nm thickness made up of principally γ-Fe₂O₃. Temperature-dependent EMR studies at 9.28 GHz show a narrow line with g?2.01 superimposed on a broad line with g?2.20. The narrow line assigned to the oxide shell disappears below about 60 K, in agreement with a blocking temperature T_B?30 K measured in SQUID magnetometry. The EMR parameters of the broad EMR line are similar to those reported for α-Fe nanoparticles imbedded in amorphous SiO₂ matrix. The magnitude of the saturation magnetization M_S=70 emu/g of the nanostructure is smaller than that of bulk α-Fe (M_S=220 emu/g) and bulk γ-Fe₂O₃ (M_S=88 emu/g). Size dependence is used to interpret the absence of exchange-bias in the field-cooled sample of the nanostructure.     

Vacancy ordering in γ-Fe2O3 nanocrystals observed by Fe NMR

The identification by ⁵⁷Fe internal field nuclear magnetic resonance (NMR) of hyperfine fields at four Fe sites in the (average) tetragonal unit cell of vacancy-ordered γ-Fe₂O₃ (maghemite) is reported. The effects of vacancy redistribution due to annealing the partially vacancy-ordered form has been observed in the ⁵⁷Fe lineshape. In addition, the reduction of the particle size of the vacancy-ordered form has been observed to gradually eliminate the vacancy ordering and then to cause a transition from ferrimagnetism to superparamagnetism.     

Passivation of carbon dimer defects in amorphous SiO_2/4H–SiC(0001) interface:A first-principles study

An amorphous SiO_2/4 H–Si C(0001) interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H_2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof(HSE06) hybrid functional scheme.Calculation results indicate that H_2 can be adsorbed on the O_2–C = C–O_2 defect and the carbon–carbon double bond is converted into a single bond.However,H_2 cannot be adsorbed on the O_2–(C = C) –O_2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O_2/4 H–SiC(0001) interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.     

A study of core and valence levels in β-PbO2 by hard X-ray photoemission

The core and valence levels of β-PbO₂ have been studied using hard X-ray photoemission spectroscopy (hν = 6000 eV and 7700 eV). The Pb 4f core levels display an asymmetric lineshape which may be fitted with components associated with screened and unscreened final states. It is found that intrinsic final state screening is suppressed in the near-surface region. A shift in the O 1s binding energy due to recoil effects is observed under excitation at 7700 eV. It is shown that conduction band states have substantial 6s character and are selectively enhanced in hard X-ray photoemission spectra. However, the maximum amplitude in the Pb 6s partial density of states is found at the bottom of the valence band and the associated photoemission peak shows the most pronounced enhancement in intensity at high photon energy.     

The role of vacancy,impurity,impurity-vacancy complex in the kinetics of LiNH2 complex hydrides:a first-principles study

This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy,metal impurity,impurity-vacancy complex in LiNH 2,a promising material for hydrogen storage.It finds easy formation of H vacancy in the form of impurity-vacancy complex,and the rate-limiting step to the H diffusion.Based on the analysis of the density of states,it finds that the improvement of the dehydrogenating kinetics of LiNH 2 by Ti catalysts and Mg substitution is due to the weak bonding of N-H and the new system metal-like,which makes H atom diffuse easily.The mulliken overlap population analysis shows that H vacancy leads to the H local diffusion,whereas impurity-vacancy complexes result from H nonlocal diffusion,which plays a dominant role in the process of dehydrogenation reaction of LiNH 2.     

Magnetic Properties of Hf0.8Ta0.2（Fe0.97A0.03）2 （A=Al, Co, Mn） Systems

Moessbauer studies on the effect of substitution with 3% Al, Co, Mn atoms in the intermetallic compound of Hf0.8Ta0.2Fe2 are reported. The Al substitution leads to increase of the FM-AFM transition temperature and to decrease of the AFM-PM transition temperature. The Co substitution leads to disappearance of the FM state, only showing some FM impurity component, while Mn substituted compound indicates coexistence of FM and AFM states at low temperature. The phenomena imply complex itinerant electron properties in these magnetic systems.     

Structural,electronic,and magnetic properties in FeAlAu_n(n=1–6)clusters:A first-principles study

The geometries,electronic and magnetic properties of the trimetallic clusters Fe Al Aun(n = 1–6) are systematically investigated using density functional theory(DFT).A number of new isomers are obtained to probe the structural evolutions.All doped clusters show larger relative binding energies than pure Aun+2partners,indicating that doping with Fe and Al atoms can stabilize the Aun clusters.The highest occupied molecular orbital–lowest unoccupied molecular orbital(HOMO–LUMO) gaps,vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters.Magnetism calculations demonstrate that the magnetic moments of Fe Al Aun clusters each show a pronounced odd–even oscillation with the number of Au atoms.     

DFT study of structural,electronic and elastic properties of two polymorphs of monoclinic CsGaQ2 (Q = S,Se)

In this paper, we report an ab-initio calculations of the structural, electronic and elastic properties of monoclinic CsGaQ₂ (Q?=?S, Se) crystals in two polymorphs CsGaQ₂-mC64 and CsGaQ₂-mC16 (Q?=?S, Se). The investigation is done using the pseudo-potential plane-wave (PP-PW) method combined to the generalized gradient approximation (GGA) within the density functional theory (DFT). The calculated equilibrium lattice constants (a, b and c), angle β are in good agreement with the available experimental data. We have calculated and analyzed the energy gap, band structure and density of states. The electronic structure calculation demonstrates that crystals are direct-gap semiconductors. The single-crystal elastic constants C_ij of CsGaQ₂-mC16 are predicted, for the first time, using the stress–strain method. The polycrystalline bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio?ν, and elastic anisotropy A^U are determined based on the predicted C_ij. Our results indicate that CsGaQ₂ (Q?=?S, Se) can be classified as brittle materials.     

Giant magnetoresistance in Co–Al2O3 granular films prepared by self-organized growth

Co–Al₂O₃ granular films with a narrow distribution in cluster size of Co clusters embedded in Al₂O₃ matrix were prepared by sequential deposition based on self-organized growth. Resistivity dependence of giant magnetoresistance (GMR) was studied. The GMR takes a maximum of 5.2% at room temperature and 9.4% at 13 K and 5700 Gs when the resistivity of the sample is 4×10⁵–7×10⁵ μΩ cm. The temperature dependence of resistivities and GMR were discussed especially. A temperature dependence of conductance ρ∼exp[T₁/(T+T₀)] was found, which indicates the dominant conduction mechanism is fluctuation-induced tunneling. A linear relationship of GMR versus T was observed, GMR=a–kT, in applied magnetic field 5700 Gs. The remarkable character of temperature dependence of GMR should be due to the special microstructure that the clusters are monodispersed in the films.     

Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

In this paper, the physical aspects of the cubic phase XCrO₃ ($\mathrm{X}=\mathrm{Ca},\mathrm{Sr},\mathrm{Ba}$) perovskites are studied by employing full-potential linearized augmented plane wave plus local orbital ($\text{FP-LAPW}+\mathit{lo}$) method. These compounds have been found stable in ferromagnetic (FM) phase since they possess lower energy in FM phase compared to non-FM phase and their stability is also confirmed by calculating the enthalpy of formation (ΔH). The electronic structures of these compounds are analyzed with Trans and Blaha modified Becke–Johnson potential (TB-mBJ) for both spin up and spin down channels, which indicate their half-metallic characters. Analysis of density of states (DOS) shows major contributions of O-2p states in the valence band and Cr 3d-state in conduction band. A comparative analysis of crystal field effect ($\mathrm{\Delta }{\mathrm{E}}_{\mathrm{crystal}}$) and the exchange energies (direct ${\mathrm{\Delta }}_x(d)$ and indirect ${\mathrm{\Delta }}_x(pd)$) tells about the main part of electronic spin in ferromagnetic character. The calculated magnetic moments make these compounds favorable for spintronic applications. In the end, thermoelectric parameters are computed for 200 K–800 K temperature range to explore potential of these compounds for applications in renewable energy devices.     

R2Fe14B(R=Ce,Pr,Gd)磁晶各向异性常数K1,K2随温度的变化

本文在1.5—300K温度范围内测量了R₂Fe₁₄B(R=Ce,Pr,Gd)各向异性常数K₁,K₂和各向异性场H_A随温度的变化。同时用单离子模型计算了Pr³⁺离子对Pr₂Fe₁₄B磁晶各向异性的贡献,得到与实验值半定量符合的结果。 关键词：     

Pr2Fe14(C,B)/α-(Fe,Co)型纳米晶复合磁体的结构与磁性

研究了Pr_xFe_82-x-yTi_yCo₁₀B₄C₄ (x=9—10.5;y=0, 2)纳米晶薄带的结构与磁性. 结果表明,所有薄带皆主要由2∶14∶1, 2∶17和α-(Fe, Co)三相组成. 对于y=0的合金,其内禀矫顽力随Pr含量x的增加而增加,剩磁随Pr含量x的增加而减小. 以Ti置换部分Fe (y=2),合金的磁性能得到显著提高,表现为:添加Ti后,合金的剩磁B_r基本不降低,x=10.5时合金的B_r值甚至有较明显的提高;同时添加Ti后,合金的内禀矫顽力及退磁曲线的方形度都明显改善. 当x=10.5,y=2时,合金薄带的磁性能达到最佳值为: B_r=9.6 kGs(1 Gs=10^-4 T),_iH_c =10.2 kOe(1 Oe=79.5775 A/m)和(BH)_max＝17.4 MGOe. 随着Pr含量的提高,合金中的硬磁相2 ∶14 ∶1的含量相对增加,内禀矫顽力提高;而Ti置换Fe抑制了软磁相α-(Fe, Co)在快淬和热处理过程中的优先长大,使合金中软磁相和硬磁相的晶粒尺寸及比例趋向最佳组合,交换耦合作用明显增强. 关键词： 纳米晶永磁材料 2Fe₁₄(C')" href="#">Pr₂Fe₁₄(C B) Ti添加 交换耦合     

Magnetic properties of low-doped bulk Sr(Ti, Co)O3−δ perovskites

Magnetic properties of bulk SrTi_1−xCo_xO_3−δ solid solutions (for x from 0 to 0.05), prepared in air as those partially reduced, were studied by following the influence of the dopant concentration and valence. A strong paramagnetic and/or diamagnetic contribution and an extremely weak ferromagnetic contribution maintained up to room temperature is observed for all the studied compositions, including the undoped samples. While the paramagnetic contribution shows a classical evolution with cobalt concentration and valence, the ferromagnetic part of the magnetization seems to be independent of the doping process. While some of the observations can support the assumption of an intrinsic property of the SrTiO₃ matrix, the hypothesis of a ferromagnetism associated to some contamination with external magnetic impurities cannot be completely discarded and will be retained here.