过渡族元素对非晶态Nd15Fe79B6合金磁性的影响

本文讨论了用熔态急冷法制备的非晶态Nd₁₅Fe₇₉B₆合金中,掺杂Nb,V,Cr,Mn,Co,Ni和Cu等元素后,对磁矩、居里温度及晶化温度的影响。还用穆斯堡尔谱估计了掺杂后样品内场的变化,并作了合理的解释。 关键词：     

Elastic moduli of nanocrystalline binary Al alloys with Fe,Co, Ti,Mg and Pb alloying elements

The paper studies the elastic moduli of nanocrystalline (NC) Al and NC binary Al–X alloys (X is Fe, Co, Ti, Mg or Pb) by using molecular dynamics simulations. X atoms in the alloys are either segregated to grain boundaries (GBs) or distributed randomly as in disordered solid solution. At 0 K, the rigidity of the alloys increases with decrease in atomic radii of the alloying elements. An addition of Fe, Co or Ti to the NC Al leads to increase in the Young’s E and shear μ moduli, while an alloying with Pb decreases them. The elastic moduli of the alloys depend on a distribution of the alloying elements. The alloys with the random distribution of Fe or Ti demonstrate larger E and μ than those for the corresponding alloys with GB segregations, while the rigidity of the Al–Co alloy is higher for the case of the GB segregations. The moduli E and μ for polycrystalline aggregates of Al and Al–X alloys with randomly distributed X atoms are estimated based on the elastic constants of corresponding single-crystals according to the Voigt-Reuss-Hill approximation, which neglects the contribution of GBs to the rigidity. The results show that GBs in NC materials noticeably reduce their rigidity. Furthermore, the temperature dependence of μ for the NC Al–X alloys is analyzed. Only the Al–Co alloy with GB segregations shows the decrease in μ to the lowest extent in the temperature range of 0–600 K in comparison with the NC pure Al.     

Measurement of X-ray production cross-sections of Ti,V, Cr,Mn, Fe,Co, Ni and Cu molecules

K shell X-ray production cross-sections in the Ti, V, Cr, Mn, Fe, Co, Ni, and Cu in the molecules were studied at 59.5 keV excitation energy by using a Si(Li) detector ( FWHM = 155 eV at 5.96 keV). The present results are compared with other theoretical values.     

Spin‐polarized electron gas in Co2M Si/SrTiO3 (M = Ti,V, Cr,Mn, and Fe) heterostructures

Spin‐polarized density functional theory is used to study the TiO₂ terminated interfaces between the magnetic Heusler alloys Co₂Si (M = Ti, V, Cr, Mn, and Fe) and the non‐polar band insulator SrTiO₃. The structural relaxation at the interface turns out to depend systematically on the lattice mis‐ match. Charge transfer from the Heusler alloys (mainly the M 3d orbitals) to the Ti d_xy orbitals of the TiO₂ interface layer is found to gradually grow from M = Ti to Fe, resulting in an electron gas with increasing density of spin‐polarized charge carriers. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Deep defects generated in n-conducting ZnO:TM thin films

The ferromagnetism in highly transparent and intrinsically n-type conducting zinc oxide doped with 3d transition metals (TM), is predicted to be defect mediated. We investigate the generation of deep defects in n-conducting 1 μm thick ZnO:TM films (TM=Co, Mn, Ti) with a nominal TM content of 0.02, 0.20 and 2.00 at.% grown by pulsed laser deposition on a-plane sapphire substrates using deep level transient spectroscopy. We find that a defect level is generated, independent of the TM content, located 0.31 and 0.27 eV below the conduction band minimum of ZnO:Mn and ZnO:Ti, respectively. Different defect levels are generated in dependence on the Co content in ZnO:Co. This work shows that an optimization of defect-related ferromagnetism in n-conducting ZnO:TM thin films will only be possible if the preparation sensitive formation of deep defects is controlled in the same time.     

Thermal Expansion in Fe2MAl (M = Ti,V, Cr,Mn, Fe,Co, and Ni) Band Ferromagnets

Physics of the Solid State - The linear thermal expansion coefficients (LTEC) of semimetallic Fe2MAl (M = Ti, V, Cr, Mn, Fe, Co, and Ni) alloys have been measured in the temperature range...     

Insight into Structural,Electronic, Magnetic,and Elastic Properties of Full-Heusler Alloys Co2YPb (Y = Ti,V, Fe,and Mo): Ab Initio Study

JETP Letters - We have studied the structural, electronic, magnetic, and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe, and Mo) with the help of ab initio calculation using Full...     

EXAFS and XRD studies of an amorphous Co57Ti43 alloy produced by mechanical alloying

We have investigated the local atomic order of an amorphous Co₅₇Ti₄₃ alloy produced by mechanical alloying by means of x-ray diffraction and EXAFS analyses on Co and Ti K-edges. Average coordination numbers and average interatomic distances between first neighbors where found from EXAFS and compared with those determined using an additive hard sphere (AHS) model associated with an deconvolution, and also with data from bcc- Co₂Ti compound. EXAFS results obtained indicated a shortening in the Co-Ti and Ti-Ti average interatomic distances when compared to those found by using the AHS-RDF method and an increase in the Co-Co and Ti-Ti average interatomic distances and a shortening in the Co-Ti one when compared to the interatomic distances found in the bcc- Co₂Ti compound. In spite of these differences, average coordination numbers obtained from EXAFS and AHS-RDF are similar to each other and also to those found in bcc- Co₂Ti.     

Structural,electronic and magnetic properties of the 3d transition metal atoms adsorbed on boron nitride nanotubes

Adsorption configurations for a series of transition metal (TM) 3d atoms adsorbed on the zigzag (8, 0) BNNT at five different sites have been investigated using the first-principles PAW potential within DFT under GGA. The most stable adsorption sites are different for different TM atoms. Partially filled 3d metals V, Cr and Mn can bind strongly with zigzag (8, 0) BNNT, and Sc, Ti, Co and Ni can be chemically adsorbed on the (8, 0) BNNT. The binding between the Fe or Cu atom and the BNNT is only marginal. One unusual case is Zn. Its zero binding energy independent of the adsorption sites implies it can only physically adsorbed on the BNNT mainly stemmed from the van de Waals interaction. Electronic structure analyses show that: (1) for each TM atom adsorbed at five different sites, the total DOS curves of both majority and minority spins make a slightly relative shift along the energy axis, and for each site the total DOS of the minority spin shifts slightly in high energy direction with respect to that of the majority spin lead to a exchange splitting, except fully filled 3d metals Cu and Zn; (2) total DOS curves of both the majority and minority spins for the adsorbed systems shift to the lower energy region compared with that of the pristine (8, 0) BNNT. And the smaller 3d electrons number of the TM atom, the larger shift to the lower energy region of its DOS curves; (3) for V-, Mn- and Fe-adsorbed (8, 0) BNNT, only one type of electrons (either majority spin or minority spin) passes through the Fermi level implies these adsorbed systems are all half-metals.     

Studying the coordination geometry of 3d transition-metal ions in complexes of crown-substituted porphyrins by EXAFS spectroscopy with allowance for multiple scattering

The structure of a series of complexes of 3d metals (Co, Ni, and Cu) with substituted porphyrins is studied by X-ray EXAFS spectroscopy. Together with complexes based on tetraphenylporphyrin and octaethylporphyrin with known crystalline structures, new complexes of asymmetrically substituted tetraphenylporphyrin, 5-(4-(((4′-hydroxy-benzo-15-crown-5)-5′-yl)diazo)phenyl)-10,15,20-triphenylporphyrin, are studied. Based on an analysis of experimental spectra with allowance for the contributions of multiple scattering, the coordination parameters of metal atoms at the center of the porphyrin ring are determined: the bond distances and valence angles between them for the first four coordination spheres around metal atoms. The EXAFS spectra are shown to be sensitive to the angular parameters. Differences in the geometric parameters in the series of studied metal-porphyrin complexes are analyzed.     

Kinetics of nanocrystallization in FeCoNbB(Cu) alloys

HITPERM alloys (FeCoMBCu; M=Nb, Zr, Hf...) have been recently developed and proposed as competitive soft magnetic materials for high-temperature applications. To our knowledge, this work contains the first results on nanocrystallization isothermal kinetics for these alloys. Analysis of nanocrystallization of the studied FeCoNbB(Cu) alloys in the frame of the Johnson–Mehl–Avrami theory shows a slowing-down of the kinetics and anomalously low values of the Avrami exponent, in a similar way to that reported for FeSiBNbCu (FINEMET)-type alloys. Compositional effects of Co substitution and Cu addition are considered. A more realistic kinetic model developed by Hermann et al. accounts for the experimental data. Received: 14 November 2001 / Accepted: 24 June 2002 / Published online: 4 December 2002 RID="*" ID="*"Corresponding author. Fax: +34-95/461-2097, E-mail: conde@us.es     

Structural and magnetic properties of Pr3(Fe1−xCox)27.5Ti1.5 (x=0.0, 0.1, 0.2, 0.3)

A novel class of Co-substituted 3 : 29 materials, Pr₃(Fe_1−xCo_x)_27.5Ti_1.5 (x=0, 0.1, 0.2, 0.3) have been synthesized. Rietveld analysis of X-ray powder diffraction patterns for the x=0, 0.1 and 0.2 compositions showed that nearly all of the compounds are formed in monoclinic symmetry, with A2/m space group with traces of α-Fe, whereas, in x=0.3, additional traces of a (Co/Fe)–Ti (1 : 12) phase are also seen. The saturation magnetization increases with Co concentration both at 5 and 300 K and is explained on the basis of a rigid band model. A magnetic transition is observed for x=0.1 near 240 K. A large increase in Curie temperature, of about 180 K for x=0.1 and about 110 K for the other concentrations, is discussed on the basis of the strengthening of TM–TM exchange by the preferential occupation of Co in some of the Fe sites originally participating in antiferromagnetic bonds.     

The influence of hydrogen on the electronic and magnetic structures of TM(0 0 1) (TM=Fe, Co, Ni, and Cu) surfaces and interfaces: Ab-initio calculations

We present ab-initio investigation of the electronic and magnetic structure of TM(0 0 1) surfaces and TM/Cu(0 0 1) systems (TM=Fe, Co, Ni, Cu) with and without hydrogen adsorbed layer. The adsorption energy of hydrogen atom is found to be energetically more stable above the surface layer of Ni(0 0 1) surface than other TM(0 0 1) surfaces. The adsorption energies of hydrogen on TM/Cu(0 0 1) systems are larger than those on TM(0 0 1) surfaces. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance. Furthermore, a marked reduction of Fe, Co, and Ni surface magnetic moments to 2.54, 1.41 and 0.25 μ_B, respectively, is obtained due to the presence of hydrogen.     

Structural,electronic, and magnetic properties of transition metal doped ReS<Subscript>2</Subscript> monolayer

Magnetic properties of transition-metal (TM) atoms (TM = Co, Cu, Mn, Fe, and Ni) doped ReS₂ monolayer are investigated by ab initio calculations. It is found that magnetism appears in the cases of Co, Fe, and Ni. Among all the samples, the Co-doped system has the largest magnetic moment. Therefore, we further study the interaction in the two-Co-doped system. Our results show that the interaction between two Co atoms is always ferromagnetic (FM), but such FM interaction is obviously depressed by the increasing Co–Co distance, which is well described by a simple Heisenberg model based on the Zener theory. Our results provide useful insight for promising applications of TM-doped ReS₂ monolayer in the future.     

Local structure of NiAl compounds investigated by extended X‐ray absorption fine‐structure spectroscopy

The local structures of pure NiAl and Ti‐, Co‐doped NiAl compounds have been obtained utilizing extended X‐ray absorption fine‐structure (EXAFS) spectroscopy. The results provide experimental evidence that Ni antisite defects exist in the Ni‐rich NiAl compounds. The site preference of Ti and Co has been confirmed. Ti occupies the Al sublattice, while Co occupies the Ni sublattice. The structure parameters obtained by EXAFS were consistent with the X‐ray diffraction results. Owing to the precipitation of α‐Cr, the local structure of NiAl‐Cr has not been obtained, making the site preference of Cr unclear.     

On the concentration dependence of transport coefficients in amorphous transition metal alloys

We discuss the concentration dependence of resistivity of CuTM (TM  Ti, Zr, Hf) amorphous alloys within a framework of a two-band model in which the s-states dominate conduction at the Cu end while the conduction of the d-states becomes increasingly important at TM rich end. We present a simple empirical relation that well describes the concentration dependence of the Hall coefficient and its sign reversal.     

Microprobe and TEM investigations into samarium-cobalt magnets of the 1–7 type

The preparation of magnets with energy products of up to 30 MGOe from Sm(Co, Cu, Fe, M)_z alloys with M=Ti or Zr and z=6.8 or 7.25, respectively, as well as their magnetic properties and microstructures have already been reported on. We describe, in addition, the distribution of the non-metallic impurities, O, N, and C, and the phases which they form with the metallic constiturents as found by electron beam micro analysis and transmission electron microscopy. Ti, Zr, and C combine in forming the very stable carbides TiC and ZrC. The possible role of these carbides in regard to the magnetic properties is discussed.     

KKR-CPA-LDA计算方法对CuMnAl和CoMnAl以及CuCoMnAl合金的磁性研究

采用KKR-CPA-LDA方法研究了CuMnAl,CoMnAl和CuCoMnAl四元合金中磁性原子磁矩和Co-Mn间的交换作用.通过与实验结果对比,揭示了Mn的磁矩和Co的磁矩以及它们的相互作用随成分变化的规律.研究发现,在Cu₅₀Mn_25+xAl25-x合金中超过化学配比并占据Al位的Mn原子是反铁磁的,而且由于近邻环境的不同,其磁矩大于原有Mn原子的磁矩.在Co₅₀Mn_{25+< 关键词： KKR-CPA-LDA计算 Co-Mn间交换作用}     

EXAFS measurements of lattice vibrations of Ti and Cu in Ti

Lattice vibrations of Cu, Ti, and a dilute solution of Cu in Ti were studied by means of the EXAFS Debye-Waller factor. The pure metals had the same first-shell mean-squared relative displacement (MSRD). This was expected since they have similar moduli, atomic masses, and X-ray diffraction Debye-Waller factors. The MSRD was linear in the $\text{3}\text{2}$ power of absolute temperature, and was about twice as great as for Cu in Ti as for Ti or Cu. This difference suggests a difference in interatomic force constants between TiCu and CuCu or TiTi.     

Electronic structure and glass forming ability in early and late transition metal alloys

A correlation between the change in magnetic susceptibility (Δχ_exp) upon crystallisation of Cu–Zr and Hf metallic glasses (MG) with their glass forming ability (GFA) observed recently, is found to apply to Cu–Ti and Zr–Ni alloys, too. In particular, small Δχ_exp, which reflects similar electronic structures, ES, of glassy and corresponding crystalline alloys, corresponds to high GFA. Here, we studied Δχ_exp for five Cu–Ti and four Cu–Zr and Ni–Zr MGs. The fully crystalline final state of all alloys was verified from X-ray diffraction patterns. The variation of GFA with composition in Cu–Ti, Cu–Zr and Cu–Hf MGs was established from the variation of the corresponding critical casting thickness, d_c. Due to the absence of data for d_c in Ni–Zr MGs their GFA was described using empirical criteria, such as the reduced glass transition temperature. A very good correlation between Δχ_exp and d_c (and/or other criteria for GFA) was observed for all alloys studied. The correlation between the ES and GFA showed up best for Cu–Zr and NiZr₂ alloys where direct data for the change in ES (ΔES) upon crystallisation are available. The applicability of the Δχ_exp (ΔES) criterion for high GFA (which provides a simple way to select the compositions with high GFA) to other metal-metal MGs (including ternary and multicomponent bulk MGs) is briefly discussed.