First-principle study of the structural, electronic, and magnetic properties of amorphous Fe-B alloys

The structural, electronic, and magnetic properties of amorphous Fe_100−xB_x alloys (x=9, 17, 25, 27.3, 33.3, 36.3) are investigated using first-principles calculations. In these amorphous alloys, the short-range order is manifested as a series of Fe- or B-centered polyhedra such as tricapped trigonal prism, icosahedron, and bcc-like structural unit. The electron densities of states of the amorphous alloys resemble those of crystalline Fe borides, which further confirm the similarity of the local order in the amorphous and crystalline phases. All B atoms carry small negative moments of about −0.1μ_B, while small negative moments are also found on very few Fe sites for the Fe-rich compositions (x=9, 17). The average magnetic moment per Fe atom decreases nonlinearly with increasing B composition, which can be associated with the nonlinear relationship between mass density and composition.     

微晶硅薄膜的结构及光学性质的研究

借助RF-PECVD辅助RTP技术，采用高沉积气压的技术路线制备了优质的微晶硅薄膜，并利用拉曼光谱、反射谱和透射谱分别研究了微晶硅的晶化率和光学性质.实验中发现微晶硅的吸收边出现了相对红移，此相对红移可归结于薄膜晶化率的提高和带尾态密度的降低. 关键词： 微晶硅 拉曼光谱 快速热处理 红移     

High-speed superplasticity of microcrystalline alloys under conditions of local grain boundary melting

A model is proposed for the high-speed superplasticity of materials under conditions of local grain boundary melting at temperatures close to solidus. It is shown that the local melting of grain boundaries containing segregations of impurity atoms, results in the formation of a structure consisting of liquid-phase regions and solid intergranular bridges which provide cohesion of the grains during the deformation process. The equilibrium concentration, dimensions, and activation energy for the formation of solid bridges are determined as a function of the temperature, initial impurity concentration in the boundary, and the boundary thickness. A mechanism is proposed for grain-boundary slip under conditions of local grain boundary at anomalously high strain rates. Zh. Tekh. Fiz. 68, 38–42 (December 1998)     

A first-principle study of the structural and electronic properties of amorphous Cu-Zr alloys

The atomic and electronic structures of amorphous CuxZr100-x(x=36,46,50,56,64) alloys were simulated using first-principle calculations within a 400-atom supercell.The pair correlation function,coordination numbers,local cluster structures and electronic density of states were analyzed.Reasonable agreements between the theory and the experiments were obtained.The amorphous alloys exhibit different local cluster structures and can all be explained with cluster formulas [cluster](glue)1,3,where the clusters a...     

Identification of local magnetic contributions in a Co2FeBO5 single crystal by XMCD spectroscopy

The temperature dependences of the X-ray absorption spectra (XAS) and of the spectra of X-ray magnetic circular dichroism (XMCD) are measured near the L _3,2 absorption edges of Co and Fe in ludwigite Co₂FeBO₅ single crystals. The antiparallel orientation of the magnetic moments of cobalt and iron is demonstrated. The coercive fields related to cobalt and iron ions are determined. The orbital (m _l ) and (m _s ) spin contributions to the total magnetic moments of cobalt and iron ions are identified. The ratios and relative directions of m _l and m _s are found.     

Magnetic and structural properties of FeCr alloys

Synergistic synchrotron x-ray absorption experiments using imaging magnetic microspectroscopy, x-ray magnetic circular dichroism, and ab initio calculations on FeCr alloys reveal that the Cr content strongly influences the ferromagnetic microstructure and the Fe magnetic moments. The Cr local structure resolved by extended x-ray absorption fine structure (EXAFS) is also found to be affected by the alloy's composition. Both EXAFS and ab initio calculations show a change in the Cr local atomic structure above 10 at.% Cr content from the distance contraction of the first two coordination shells around the Cr absorbing atom. These results indicate the strong dependence of magnetic and structural properties of these alloys on Cr concentration.     

Anomalies of the electronic properties of alloys in the presence of variation of the local magnetic moments

The concentration dependences of the electronic properties (residual electrical resistivity, diffusion thermoelectric power, normal Hall effect, and low-temperature specific heat) and the magnetic characteristics (magnetization and paramagnetic susceptibility) of quasibinary (Pd_xPt_1−x )₃Fe, Pt₃Mn_xFe_1−x , (Pd_xAu_1−x )₃Fe, and Sc_xTi_1−x Fe₂ alloys are investigated. A relationship is established between the anomalous behavior of the kinetic properties and the variation of the local magnetic moments. The absence of corresponding anomalies in the concentration dependence of the specific heat indicates that the density of states at the Fermi level does not change significantly and, therefore, that the conventional Mott two-band model cannot be used to describe the anomalies in the properties of the alloys in question. A single interpretation of the sum-total of the experimental results is given on the basis of the theory of local fluctuations of the electron spin density in metal magnets. Fiz. Tverd. Tela (St. Petersburg) 39, 1257–1262 (July 1997)     

NMR strategies to study the local magnetic properties of carbon nanotubes

The local magnetic properties of the one dimensional inner space of the nanotubes are investigated using ¹³C nuclear magnetic resonance spectroscopy of encapsulated fullerene molecules inside single walled carbon nanotubes. Isotope engineering and magnetically purified nanotubes have been advantageously used on our study to discriminate between the different diamagnetic and paramagnetic shifts of the resonances. Ring currents originating from the π electrons circulating on the nanotube, are found to actively screen the applied magnetic field by −36.9 ppm. Defects and holes in the nanotube walls cancel this screening locally. What is interesting, that at high magnetic fields, the modifications of the NMR resonances of the molecules from free to encapsulated can be exploited to determine some structural characteristics of the surrounding nanotubes, never observed experimentally.     

Transport properties of dilute magnetic alloys

The electrical resistivity, thermopower, and the electronic part of the thermal resistivity of dilute magnetic alloys are calculated in the framework of the Suhl-Nagoaka theory. Using Bloomfield's and Hamann's solution of the Nagaoka equations, we derive expressions for the transport quantities in the limitT? ¯ T_K andT?¯ T_K to order (In ¯T _K /T)^?4 where ¯T _K is the Kondo temperature which may depend on the spin independent scattering. We find that the thermopower and deviations from the Wiedemann-Franz law in this limit decrease as ¦In ¯T_K/T¦^?3 if one neglects a trivial temperature dependence of the thermopower due to the electron-phonon interaction.     

Structure and magnetic properties of Nb-doped FeZrB soft magnetic alloys

Structure and magnetic properties of Nb-doped (FeZrB)_100−xNb_x alloy are investigated by X-ray diffraction (XRD), differential scanning calorimetry and vibrating sample magnetometer. The fully amorphous structure of the as-quenched ribbons is confirmed by the XRD pattern. With increasing Nb, the glass transition temperature and the onset crystallization temperature are increased, indicating increased stability of the amorphous structure. For x=1, the saturation magnetization of the ribbons is 125.7 emu/g and the optimized annealing temperature increases from 550 to 630 °C. The morphology of the crystallized phases is observed by scanning electron microscopy. The results show that nanocrystalline α-Fe grains are dispersed in the amorphous matrix.     

Effects of B and P content on structural and magnetic properties of cast iron based amorphous alloys

Mössbauer spectroscopy, DSC and magnetic measurements have been used to study the influence of B and P on structural; magnetic properties and thermal stability of cast iron based alloys. Results reveal that addition of B and P affects appreciably: (1) the crystallization temperature and supercooled liquid region ranging between 690–781 and 53–81 K respectively; (2) the spin texture, disorder and (3) the obtained magnetization parameters. Coercive field values range between 10.09 and 16.37 A/m, with lowest value of 10.09 A/m obtained for Ci_87.82B_12.17. Saturation induction (B _s) values vary between 1.32 and 1.85 T. Highest B _s value of 1.85 T is obtained for the Ci_95.65B_4.32 alloy which is at the edge of glass forming ability, with only 4.32 at.% of boron was added to the cast iron composition. Losses (at 50 Hz and 0.32 kA/m) for the studied samples range between 0.43 and 0.82 W/kg. Lowest losses of 0.43 W/kg was obtained for the Ci_91.3P_4.35B_4.35 alloy. Phosphorous and boron additions, helps in the bulk glass forming ability, suggesting perspective applications of these cheap cast iron based soft magnetic alloys as a substitute of the conventional materials.     

First principles study of structural,magnetic and electronic properties of CrAs

Abstract

We report ab initio density functional calculations of the structural and magnetic properties, and the electronic structure of CrAs. To simulate the observed pressure-driven experimental results, we perform our analysis for different volumes of the unit cell, showing that the structural, magnetic and electronic properties strongly depend on the size of the cell. We find that the calculated quantities are in good agreement with the experimental data, and we review our results in terms of the observed superconductivity.     

Electric and magnetic properties of binary Ni-Ge alloys

Results of measurements of the temperature dependence of the resistivity and of the temperature coefficient of the electrical resistivity of Ni-Ge alloys with the concentrations of Ge up to 16 wt.% (13.27 at.%) are stated in this paper. The absence of ferromagnetism and the presence of a maximum of the temperature coefficient of electrical resistivity, corresponding to the Curie points of the alloys, are indicated. In addition, the temperature-dependent data of the magnetization of the above-mentioned alloys are cited.     

Exchange interaction and magnetic properties of iron-nickel-manganese alloys

Magnetic properties and the coefficient D in the spin-wave dispersion relation determined by inelastic small-angle magnetic scattering of neutrons have been researched in alloys with the fixed concentrations of manganese: 3, 5, 6.5, 9, 10, 15, 20 at.%. Pair exchange interactions were calculated. The iron-manganese exchange interaction in fcc-structures appears to be positive, in contrast to the negative values that have been assumed earlier.     

Crystallization and magnetic properties of melt-spun neodymium-iron alloys

The magnetic and crystallization properties of melt-spun Nd_1?xFe_x alloys are reported. By using high purity constituents and an extremely fine orifice (100–150 μm), amorphous alloys were prepared over the interval 0.4 ? x ? 0.8. Their magnetic properties, taken between 20–850 K in fields up to 95 kOe, are interpreted on the basis of a sperimagnetic structure; at high field the alloys from collinear ferromagnetic structures. Room temperature coercivities of the amorphous alloys are relatively low (1.5–2.0 kOe) but increase substantially at reduced temperatures; at 20 K, a maximum coercivity of 52 kOe was found for a Nd_0.4Fe_0.6 alloy. X-ray diffraction indicates that the melt-spun alloys crystallize by the precipitation of Nd metal and an unidentified Nd-Fe phase. Changes in magnetization and coercivity during crystallization are reported.     

NMR study of local magnetic properties of beryllium substituted copper ferrite

The spin echo NMR spectra of⁵⁷Fe have been taken at 77 K to describe the local magnetic properties of beryllum substituted copper ferrite Cu_1−xBe_xFe₂O₄ for 0≤x≤0.2. From the spectra the concentration dependence of hyperfine magnetic fields for tetrahedral and octahedral sites have been derived. The results show that statistical distribution of beryllium atoms over magnetic sublattices takes place and suggest that only below x=0.2 solid solutions of beryllium copper ferrites can exist.