Nd2Fe14B的价电子结构分析和磁性计算

应用固体与分子经验电子理论计算了Nd2Fe14B的价电子结构、磁矩和居里温度,计算结果与实验值相符.计算表明:该合金的磁性与3d磁电子数成正比.从Fe(c)晶位到Fe(k2)晶位磁矩增加,其机理源于价电子、哑对电子和3d磁电子之间的转化,有78%的哑对电子和18%的3d共价电子转化成了磁电子.居里温度和磁矩与Fe原子配位数成正比,与加权等同键数Iσ成反比,Nd原子和B原子通过调节原子间键距影响Nd2Fe14B合金的居里温度.     

Dy在Nd2Fe14B晶格中的占位及其对Fe原子磁矩影响的第一性原理计算

基于第一性原理投影缀加波和梯度矫正局域密度近似(PAW-GGA), 研究了Nd₂Fe₁₄B和Dy₂Fe₁₄B的基态晶格属性, 进而对Dy在Nd₂Fe₁₄B晶格中的掺杂进行了研究, 并采用GGA+U的方式进行了原子磁矩计算, 并与自旋轨道耦合 (SOI) 计算结果进行了对照. 置换计算表明, Dy原子倾向于置换Nd₂Fe₁₄B晶格中4f位的稀土原子. 磁矩计算表明, 在R₂Fe₁₄B (R: 稀土元素) 晶格中, 4f位的稀土元素与Fe原子作用更强, 对磁性能的影响更大. 稀土原子与Fe的作用与距离呈正相关. 关键词： 2Fe₁₄B')" href="#">Nd₂Fe₁₄B 晶格占位 形成能 原子磁矩     

Pr2(Fe0.8Co0.2)14B磁结构的中子衍射研究

本文报道用中子衍射测定的含硼稀土过渡族金属间化合物Pr₂(Fe_0.8Co_0.2)₁₄B的晶体结构与磁结构。将中子三轴谱仪用作二轴粉末衍射仪,在室温测该化合物粉末样品的中子衍射强度,用轮廓精化法弥合衍射数据。该化合物属Nd₂Fe₁₄B类四方结构,α=8.8110?,c=12.2307?。设Pr,Fe和Co原子磁矩间为铁磁耦合,同一晶位的Fe,Co原子磁矩相等,存在沿c轴的易磁化 关键词：     

Nd2Fe14B化合物磁晶各向异性起源的理论研究

本文根据Nd₂Fe₁₄B化合物中存有少量巡游电子的基本实验事实,提出了在Nd₂Fe₁₄B中配位子所产生的晶场和巡游电子所产生的电场共同造成了Nd离子磁晶各向异性的理论模型。提出并解决了计算巡游电子同中心Nd离子相互作用的理论方法。在同时考虑Nd离子所受配位子的晶场和巡游电子的电场的作用情况下,用单离子模型计算了Nd₂Fe₁₄B中Nd离子所产生的磁晶各向异性及其随温度的变化。所 关键词：     

取向Pr2Fe14B与Nd2Fe14B多晶磁化曲线的 计算

基于单离子晶场模型,提出了计算稀土-Fe(Co)金属间化合物取向多晶样品磁化曲线的方法.用此方法计算了取向Pr₂Fe₁₄B和Nd₂Fe₁₄ B多晶的高场磁化曲线,计算中使用了拟合化合物单晶磁化曲线得到的交换场与晶场参数.计 算曲线与实验曲线相符合. 关键词： 磁化曲线 晶场 2Fe₁₄B')" href="#">R₂Fe₁₄B     

Nd2(Fe,Si)17合金的结构与磁性

本文对Nd-Fe-Si三元系富铁区域相的结构和磁性进行了研究。结果表明,Nd-Fe-Si三元系富铁区域(Fe>40at％),除出现NdFe₂Si₂三元金属间化合物外(Si>20at％),同时只出现Nd₂(Fe,Si)₁₇赝二元金属间化合物,其中Si取代9d位的Fe原子,而不能形成类似于Nd₂Fe₁₄B的三元金属间化合物,Si取代Nd₂Fe₁₇中的9d位Fe原子后,使晶胞体积缩小;使饱和磁化强度减小;同时使Fe次晶格的铁磁相互作用增强,导致居里温度增高;还使得Fe次晶格的易面各向异性减弱,造成室温下各向异性场减小。 关键词：     

Si对Nd2Fe14B四方相结构和磁性的影响

本文对Si加入Nd₂Fe₁₄B四方相后所形成的合金相的结构和磁性进行了研究。结果表明,Si加入Nd₂Fe₁₄B四方相后并不破坏它的结构(Si的含量可达B的两倍),而形成Nd₂(Fe,Si)₁₄B赝三元金属间化合物。随着Si含量的增加,晶格常数和饱和磁化强度随之减小,但居里温度则随之增加。Si的加入,并不改变Nd₂Fe₁₄B的室温各向 关键词：     

NdNi2Ge2化合物的结构和电磁输运性质

利用非自耗真空电弧熔炼法制备了NdNi₂Ge₂化合物样品,采用X射线粉末衍射技术和Rietveld全谱拟合分析方法测定了其晶体结构. 结果显示该化合物的空间群为I4/mmm,点阵参数为:a=4.120(1),c=9.835(0),Z=2,Nd原子占据2a晶位,Ni原子占据4d晶位,Ge原子占据4e晶位. NdNi₂Ge₂化合物呈现顺磁性,应用居里-外斯定律拟合计算得到居里-外斯常数为25.8,居里-外斯温度为6.24 K. 有效势磁矩为3.69μ_B,这与理论计算Nd³⁺的磁矩相符,表明磁矩主要源于Nd³⁺. 电阻率变化范围为0.3 Ω ·μm^-1-1 Ω ·μm,电阻曲线拟合显示NdNi₂Ge₂呈半金属性. 关键词： 2Ge₂')" href="#">NdNi₂Ge₂ Rietveld结构精修 电磁输运     

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：     

Y2(Fe1-xSix)14B的中子衍射研究

Nd₂Fe₁₄B是一种磁能积很高的优良的永磁材料,但在实用上稍嫌它的居里温度低了一点。为了提高它的居里温度,人们曾用某些元素替代其中的一些铁作了尝试。文献[9]及我们最近的实验表明:用硅代替部分铁之后,材料的居里点都获得了提高。本文用中子衍射法研究了Si在Y₂Fe₁₄B中的占位情况,以了解Si对磁性能产生的影响。中子衍射的结果表明:Si择优地占据c,j₁及k₂晶位。最后,用磁交换作用对结果进行了讨论。 关键词：     

Magnetic structure and preferential occupation of Fe in the composite compound Nd2Co6Fe

The crystal and magnetic structures of the composite compound Nd₂Co₆Fe have been investigated by high-resolution neutron powder diffraction and X-ray powder diffraction. The compound crystallizes in the hexagonal Ce₂Ni₇-type structure consisting of Nd(Co,Fe)₂ and Nd(Co,Fe)₅ structural blocks alternately stacked along the c-axis. Multi-pattern Rietveld refinement of neutron diffraction and X-ray diffraction data at room temperature reveal that substitution of Fe for Co occurs exclusively in the Nd(Co,Fe)₅ structural blocks. The preferential occupation of the Fe atoms in the structure is discussed based on the mixing enthalpy between Nd and Fe atoms and on the lattice distortions. In agreement with the reported magnetic phase diagram of the Nd₂Co_7−xFe_x compounds, magnetic structure models with the moments of all atoms in the ab plane at 300 K and along the c-axis at 450 K provide a satisfactory fitting to the experimental neutron diffraction data. The refinement results show that the atomic moments of (Co,Fe) atoms within the Nd(Co,Fe)₅ blocks decrease slightly with temperature, whereas the atomic moments of Nd in the compound and of (Co,Fe) atoms at the interface between the Nd(Co,Fe)₂ and Nd(Co,Fe)₅ blocks are reduced significantly.     

Enhanced alignment and magnetic properties of die-upset nano-crystal Nd2Fe14B magnets with Nb addition

It is difficult to obtain the crystallographic alignment for stoichiometric Nd₂Fe₁₄B alloys by applying the melt-spun and subsequent hot-pressing and hot-deformation techniques. However, the enhanced alignment and magnetic properties of die-upset nano-crystal Nd₂Fe₁₄B magnets have been obtained by Nb addition in the present paper. The magnetic properties studies show that Nb addition leads to the remarkable increase of remanence B_r and intrinsic coercivity H_ci, which is due to the improvement of c-axis texture and refinement of microstructure. Microstructure studies using transmission electron microscopy (TEM) and X-ray diffraction (XRD) reveal that Nb atoms are enriched at grain boundary and the NbFeB phase is observed with increasing Nb content. Since some Fe atoms in the Nd₂Fe₁₄B phase participate in the formation of NbFeB phase, the excessive Nd atoms may be enriched at grain boundary, which may improve the physical property of grain boundary and provide a mass transport pass for preferential growth of oriented Nd₂Fe₁₄B grains, thus leading to the enhanced alignment and magnetic properties.     

Neutron diffraction study on composite compound Nd2Co7

The crystallographic and the magnetic structures of the composite compound Nd₂Co₇ at 300 K are investigated by a combined refinement of X-ray diffraction data and high-resolution neutron diffraction data. The compound crystallizes into a hexagonal Ce₂Ni₇-type structure and consists of alternately stacking MgZn₂-type NdCo₂ and CaCu₅-type NdCo₅ structural blocks along the c axis. A magnetic structure model with the moments of all atoms aligning along the c axis provides a satisfactory fitting to the neutron diffraction data and coincides with the easy magnetization direction revealed by the X-ray diffraction experiments on magnetically pre-aligned fine particles. The refinement results show that the derived atomic moments of the Co atoms vary in a range of 0.7 μ_B-1.1 μ_B and the atomic moment of Nd in the NdCo₅ slab is close to the theoretical moment of a free trivalent Nd³⁺ ion, whereas the atomic moment of Nd in the NdCo₂ slab is much smaller than the theoretical value for a free Nd³⁺ ion. The remarkable difference in the atomic moment of Nd atoms between different structural slabs at room temperature is explained in terms of the magnetic characteristics of the NdCo₂ and NdCo₅ compounds and the local chemical environments of the Nd atoms in different structural slabs of the Nd₂Co₇ compound.     

Effect of Mn on the magnetic properties of Fe3B/Nd2Fe14B nanocomposites

The magnetic properties of Nd_4.5Fe_77−xMn_xB_18.5 (x=0, 1 and 2) nanocomposites prepared by the crystallization of amorphous precursors were investigated. Addition of Mn is found to decrease the crystallization temperature of the amorphous ribbons. The intrinsic coercivity _iH_c and maximum energy product (BH)_max increase from 2.6 kOe and 9.1 MGOe for x=0 to 3.1 kOe and 10.3 MGOe for x=1, respectively, and the remanence ratio M_r/M_s increases from 0.70 to 0.72. The effect of Mn on Curie temperature T_C and the thermal stability of M_r and _iH_c were also studied. ⁵⁷Fe Mössbauer spectra have been recorded for x=0, 1 and 2 ribbons at room temperature and site preference of the Mn atoms in Fe₃B and Nd₂Fe₁₄B phases is discussed using the Mössbauer spectroscopy.     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)₁₂ compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe₁₀Si₂ (R = Y, Nd) are larger than those of RFe₁₀ M ₂ (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

Crystal structure and magnetic properties of Nd（Mn1-xFex）2Si2 compounds

X-ray powder diffraction,resistivity and magnetization studies have been performed on polycrystalline Nd(FexMn1-x)2Si2 (0 ≤ x ≤ 1) compounds which crystallize in a ThCr2Si2-type structure with the space group I4/mmm.The field-cooled temperature dependence of the magnetization curves shows that,at low temperatures,NdFe2Si2 is antiferromagnetic,while the other compounds show ferromagnetic behaviour.The substitution of Fe for Mn leads to a decrease in lattice parameters a,c and unit-cell volume V .The Curie temperature of the compounds first increases,reaches a maximum around x = 0.7,then decreases with Fe content.However,the saturation magnetization decreases monotonically with increasing Fe content.This Fe concentration dependent magnetization of Nd(FexMn1-x)2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe.The temperature’s square dependence on electrical resistivity indicates that the curve of Nd(Fe0.6Mn0.4)2Si2 has a quasi-linear character above its Curie temperature,which is typical of simple metals.     

Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co, and Ni

The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties. Supported by the National High Technology Development Program of China (Grant No. 2007AA03Z458)     

Effects of additives on hydrogen absorption and desorption characteristics of Nd(Fe,Mo)12 alloys

Effects of such additives as Co, Zr, Nb or Ga on hydrogen absorption and desorption characteristics of Nd(Fe,Mo)₁₂ alloys are investigated. It is found that Zr or Nb addition increases the disproportionation temperature of Nd(Fe,Mo)₁₂ alloys, and Co or Ga addition decreases the recombined temperature of its disproportionated products. This shows that Zr or Nb addition retards the disproportionation, while Co or Ga addition is effective for improving the recombination, which is similar to the effects of the additives on the hydrogen absorption and desorption characteristics of Nd₂Fe₁₄B alloys. However, according to X-ray diffraction (XRD) investigations for the magnetic-oriented samples, the final hydrogenation disproportiontation desorption recombination (HDDR) NdFe_10.5−XM_XMo_1.5 (M=Co, Zr, Nb or Ga) products are isotropic. The effects of additives on hydrogen absorption and desorption characteristics of Nd₂Fe₁₄B and Nd(Fe,Mo)₁₂ alloys are very similar, but the magnetic anisotropy of the final two HDDR products are different. In order to investigate this, similarities and differences of the two alloy systems and their corresponding HDDR phenomena are further studied. The results show that the formation of anisotropic powders may be related to the disproportionated products and crystal growth direction of the Nd₂Fe₁₄B and Nd(Fe,Mo)₁₂ system.     

Influence of boron on the giant magnetocaloric effect of La(Fe0.9Si0.1)13

The influences of boron addition on the phase formation, Curie temperature and magnetic entropy change of the NaZn₁₃-type La(Fe_0.9Si_0.1)₁₃ compound have been investigated. Eight boron containing La(Fe_0.9Si_0.1)₁₃B_x samples were prepared with x=0, 0.03, 0.06, 0.1, 0.2, 0.3, 0.5 and 0.6, respectively. Experimental results show that a small amount of B addition in La(Fe_0.9Si_0.1)₁₃ forms the solid solution NaZn₁₃-type structure phase by substituting B for Si or doping B into interstitial position of the lattice, preserves its giant magnetocaloric effects due to their first-order structural/magnetic transition, as well as increase its Curie temperature T_c slightly. The maximum magnetic entropy changes in the magnetic field change of 0–1.6 T are around 20 J kg^–1 K^–1 for the samples with Boron addition less than 0.3, while improving the Curie temperatures by 2 K.     

R2(Fe1-xAlx)14B的内禀磁性和永磁性能(R=Nd和Y)

本文研究了Al在R₂(Fe_1-xAl_x)₁₄B多元合金中的固溶度(R=Nd和Y),当x<0.1时,可形成四方结构。研究了在此类合金中,饱和磁化强度、居里温度、磁晶各向异性等内禀磁性,以及矫顽力和磁能积等永磁性能随Al含量的变化。发现以Al代换Fe时,使铁次点阵的磁晶各向异性出现极值;同时以Al代换Fe时,可使磁体的矫顽力显著提高。以Co和Al同时对Fe进行代换,制造成分约为Nd_16.5B _关键词：