添加Dy在快淬NdFeB永磁体中的作用

在之前研究Nb元素的添加对快淬(Nd,Dy)_11.5Fe_82.4-mNb_mB_6.1永磁体磁性能、温度特性及显微组织影响的基础上，进一步研究了Dy元素在Nd_11.5-nDy_nFe_81.4Nb₁B_6.1 (n＝0,0.5,1,1.5,2)永磁体中     

烧结Nd-Fe-B磁体的微观结构和冲击韧性研究

对烧结Nd₁₅Fe_72-xCo_yNb_xB₈(y=0, 5;x=0, 05, 10, 15, 20, 25)永磁体的微观结构和冲击韧性及二者间的关系进行了研究.结果表明，添加Nb能够改善Nd-Fe-B磁体的微观结构，提高磁体的冲击韧性.当无Co磁体中Nb的原子百分含量为15%时，其冲击韧性达到最大；对于添加了Co的磁体，其冲击韧性的     

第一性原理计算ZrnFe(n=2—13)团簇的基态结构及其磁性

从第一性原理出发，利用密度泛函理论中的广义梯度近似对Zr_nFe(n=2—13)团簇进行了结构优化、能量和频率计算.在充分考虑自旋多重度的前提下，对每一具体尺寸的团簇，得到了多个平衡构型，并根据能量高低确定了团簇的基态结构.综合团簇的结合能、二阶能量差分以及团簇的最高占据轨道和最低未占据轨道间的能隙可知Zr₅Fe，Zr₇Fe和Zr₁₂Fe团簇的稳定性相对较高，Zr₁₂Fe团簇的结构是具有I_h对称性的正二十面体，而且Zr₁₂Fe的稳定性在所有团簇中是最高的.另外，不仅Zr₅Fe，Zr₇Fe和Zr₁₂Fe团簇的稳定性相对较高，而且它们均为磁性团簇(而Zr_n团簇的磁矩在n≥5时已经发生了淬灭)，由此可知通过选择合适的掺杂元素可能得到高稳定的磁性团簇.从Mulliken布居分析结果可知，除了在Zr₁₂Fe团簇中Fe原子失去少量电荷外，其他团簇中Fe原子均从Zr原子那里得到了一定量电荷，即Fe原子在Zr_nFe(n=2—13，n≠12)团簇中是电子受体.     

ConCm±(n=1-5; m=1,2)团簇的密度泛函理论研究

本文采用基于自旋极化的密度泛函理论系统研究了Co_nC_m^± (n=1-5; m=1,2)团簇的几何结构和电子结构特性. 将Co_nC^± (n=2-5)团簇中的一个Co替换为C原子, 个体的基态几何结构发生明显变化; 在Co_nC₂^± (n=1-5)团簇的生长序列中, 发现从n=3开始团簇中的两个C原子有彼此分离分布的趋势, 我们分析, 这是Co金属能够维持单壁碳纳米管(SCNTs)保持开口生长, 成为非常有效的一种催化剂的重要原因. 同时, 将Co_nC^± (n=2-5)团簇中添加一个Co原子后系统的总磁矩出现大幅下降的趋势, 但仍保持奇偶交替的规律. 通过比较中性及带电的Co_nC以及Co_nC₂ (n=1-5)团簇的碎裂能, 本工作发现: 由实验获取的SCNTs应均为带正电的体系, 这一结论与已有的实验模型拟合得很好.     

A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic MnAgm (M=Na, Li; n+m ≤ 7) clusters

The equilibrium geometries, relative stabilities, and electronic properties of M_nAg_m (M=Na, Li; n+m≤ 7) as well as pure Ag_n, Na_n, Li_n (n≤ 7) clusters are systematically investigated by means of density functional theory. The optimized geometries reveal that for 2≤ n ≤ 7, there are significant similarities in geometry among pure Ag_n, Na_n, and Li_n clusters, and the transitions from planar to three-dimensional configurations occur at n=7, 7, and 6, respectively. In contrast, the first three-dimensional (3D) structures are observed at n+m=5 for both Na_nAg_m and Li_nAg_m cluters. When n+m ≥ 5, a striking feature is that the trigonal bipyramid becomes the main subunit of Li_nAg_m. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, second-order difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with even electronic configuration (2, 4, 6) possess weakest chemical reactivity and more enhanced stability.     

三明治结构Tan(B3N3H6)n+1 团簇的磁性和量子输运性质

利用密度泛函理论和非平衡格林函数方法, 本文对小尺寸团簇Ta_n(B₃N₃H₆)_n+1 (n ≤ 4)的磁性和量子输运性质进行了系统的研究. 计算结果表明, 此类体系采用三明治结构作为其基态并且具有较高的稳定性. 体系的磁矩随团簇尺寸的增大而线性增大. 当把Ta_n(B₃N₃H₆)_n+1团簇耦合到Au电极上时, 形成的Au-Ta_n(B₃N₃H₆)_n+1-Au体系在有限偏压下展示出了较强的自旋过滤能力, 因而可以被看做是一类新型的低维自旋过滤器.     

Wn(n=3—27)原子团簇结构的第一性原理计算

使用密度泛函理论下的第一性原理方法，对W_n原子团簇(n=3—27)的结构特性进行了理论计算. 得到了W_n团簇(n=3—7)的最低能量结构和(n=8—27)的局域能量极小的典型结构. 使用凝胶模型，提出的电子组态1s²1p⁶1d¹⁰2s²1f¹⁴2p⁶3s     

有机分子超薄膜的结构对摩擦的影响

采用分子动力学方法, 模拟了由脂肪酸C_nH_2n+1COOH}和C₁₇H₃₁COOH (n=12,13,14,15,16,17)组成的混合单层Langmuir-Blodgett(LB)膜间的摩擦特性, 探究了膜结构的变化对超薄膜的摩擦的影响. 结果显示. 在滑动过程中, 随着n的增加, 膜内分子的运动受到邻近分子的约束逐渐增加, 膜结构的稳定性也逐渐增加, 其剪切压逐渐减小, n=17时的剪切压最小. 在两单层膜之间无氢键形成; 而混合膜内的分子之间形成的氢键是单层膜结构稳定的主要因素, 其中n=16时形成的氢键最稳定, 但全部由相同C₁₇H₃₁COOH分子组成的单层膜的滑动效果最好. 分子的弯曲形变能对剪切压影响非常小.     

NaBn(n=1—9)团簇的几何结构和电子性质

应用密度泛函理论(DFT)中B3LYP方法在6-311+G(d)水平上计算并分析了 NaB_n(n=1—9)团簇的几何结构及电子性质. 同时, 讨论了团簇的平均结合能、能级间隙、二阶能量差分和极化率.研究表明:NaB_n(n=1—9) 团簇基态绝大多数为平面构型. 能级间隙和二阶能量差分结果表明NaB₃与NaB₅是幻数团簇. 另外, 对平均线性极化率和极化率的各向异性不变量研究表明基态NaB_n团簇的电子结构随B原子的增加虽然趋于紧凑, 但尚未形成特定的堆积方式.     

碱金属Li,Na,K,Rb,Cs,Fr的ns2S1/2,np2P1/2,3/2, nd2D3/2,5/2 和nf2F5/2,7/2 里德伯能级理论研究

本文在多通道量子数亏损理论(MQDT)框架下,利用相对论多通道理论(RMCT),分别在冻结实近似、 考虑Δl=-1的偶极极化效应、Δl=+1的偶极极化效应、Δl=± 1的偶极极化效应、伸缩模效应以及同时考虑偶极极化效应和伸缩模效应等不同层次近似下,系统地计算了碱金属Li, Na, K, Rb, Cs和Fr七个里德伯系列的能级,即ns²S_1/2, np²P_1/2, np²P_3/2, nd²D_3/2, nd²D_5/2, nf²F_5/2 和nf²F_7/2.计算结果表明,电子关联效应对碱金属原子的里德伯能级的影响很大.总的来说,偶极极化效应比伸缩模效应重要,而在偶极极化效应中, Δl = + 1的偶极极化效应比Δl = - 1的偶极极化效应重要.但对于Na的ns²S_1/2,(nd²D_3/2,nd²D_5/2)里德伯系列的能级,和Li的(np²P_1/2,np²P_3/2)里德伯系列的能级,是伸缩模效应比较重要.     

添加Dy在快淬NdFeB永磁体中的作用

在之前研究Nb元素的添加对快淬(Nd,Dy)_11.5Fe_82.4-mNb_mB_6.1永磁体磁性能、温度特性及显微组织影响的基础上,进一步研究了Dy元素在Nd_11.5-nDy_nFe_81.4Nb₁B_6.1 (n＝0,0.5,1,1.5,2)永磁体中 关键词： NdFeB 磁性能 温度特性 显微组织 X-ray absorption fine structure     

Commensurability effects in magnetic properties of superconducting Nb thin films with periodic submicrometric pores

Pinning properties in 100 nm thick continuous and porous superconducting Nb films are examined by ac susceptibility and dc magnetization measurements. The Nb film was deposited on a smooth Si substrate, while the porous film, Nb_P, was deposited on an anodized Al oxide substrate. Pores or “antidots” 40 nm in diameter, 100 nm apart, form a triangular array. The porous film presents commensurate or matching field effects for applied magnetic fields where the magnetic flux threading each unit cell is an integer number of the flux quantum, where ac shielding capability and dc diamagnetic magnetization show an abrupt increase. The response to ac fields as a function of temperature and dc field provided a way to determine that Nb_P sample has higher pinning than the continuous one, and that T_C suppression due to fluxoid quantization is not relevant for the investigated temperature range.     

Spin Hall magnetoresistance in Nb/Y3Fe5O12 hybrids

We investigate the spin Hall magnetoresistance (SMR) in niobium (Nb) attached to Y₃Fe₅O₁₂ near the superconducting critical temperature (T_c) of Nb. The SMR vanishes after cooling the sample below T_c, and recovers if the temperature is raised. When a magnetic field larger than the critical field of Nb is applied, the SMR re‐emerges with an enhanced magnitude even if the temperature is below T_c. The experimental results demonstrate that the SMR could be completely suppressed by the coupling between superconducting condensation and spin–orbit interaction in superconductors. In addition to the fundamental physics on the charge–spin interactions in superconductors, our work adds a different dimension to superconducting spintronics. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

纳米复合永磁Pr9Fe74Co12B5Snx(x=0, 0.5)的磁化行为与磁黏滞性

用熔体快淬法制备了纳米复合永磁样品Pr₉Fe₇₄Co₁₂B₅ 与Pr₉Fe₇₄Co₁₂B₅Sn_0.5，分析了样品的起始磁化、反磁化过程，测得样品的总磁化率、可逆磁化率以及样品的磁黏滞性.结果表明，两样品在室温下均表现为单一硬磁相磁化行为，在低温下表现为双相行为，且由于添加Sn后使晶粒均匀化从而导致样品低温下的双相行为更加明显.添加Sn后引起样品中软磁相含量和软磁相晶粒尺寸的增加，使磁化反转中可逆磁化部分增多，且使反磁化形核场降低.磁黏滞性研究表明，热激活体积与软磁相晶粒的大小有关. 关键词： 纳米复合永磁 磁化反转 磁粘滞     

Collective Dust‐Dust Attraction in Strong Magnetic Field

It is shown that the collective dust‐dust attraction is enhanced by strong magnetic fields larger then the critical magnetic field determined be the condition that the Lorentz force acting on ions is larger than the friction of ions on dust grains related with the dust drag. It is demonstrated that with an increase of the magnetic field the deepness of the attraction potential well is increased in all directions to the magnetic field, that the distance of the minimum of the potential well along the magnetic filed (in both directions) is changed only slightly while the distance of the minimum of the attraction potential well is substantially decreased for directions perpendicular to the magnetic field. This means that the structures formed by attraction forces such as plasma crystals will be compressed perpendicular to the magnetic field (inter‐dust distance becomes smaller) and that the melting transition temperature should increased with an increase of the strength of the magnetic field. Numerical results are presented for dependence of the attraction potential well on the ratio of the strength of the magnetic field to the critical magnetic field strength, on the parameter P = n_dZ_d/n_i (n_d and n_i being the dust and ion densities respectively) and on the temperature ratio τ = T_i/T_e (T_e and T_i being the electron and ion temperatures respectively). (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Mössbauer effect study of the pseudo-binary system (Ti1−x Nb x )Fe2

Mössbauer spectroscopy and X-ray diffraction measurements have been done on (Ti_1–x Nb _x )Fe₂ compounds in order to investigate the effect of Nb on the magnetic properties of TiFe₂. The experimental results show that Nb enters the lattice by filling Ti sites, thereby forming a continuous phase over the whole range of Nb concentrations. The Mössbauer spectra at 80 K fitted with a magnetic hyperfine field distribution show a continuous decrease of the average magnetic hyperfine field with increasing Nb concentration, as well as several different magnetic configurations forx0.3.     

Multilayer transition in a spin-1 Blume–Capel model with RKKY interaction and quantum transverse anisotropy

Using mean-field theory, we have studied the effect of quantum transverse anisotropies with RKKY interaction on the multi-layer transition and magnetic properties of the spin-1 Blume--Capel model of a system formed by two magnetic multi-layer materials, of different thicknesses, separated by a non-magnetic spacer of thickness M. It is found that the multilayer magnetic order--disorder transition temperature depends strongly on the value of the transverse anisotropy. The multilayer transition temperature decreases when increasing the transverse anisotropy. Furthermore, there exists a critical quantum transverse anisotropy Δ_xL beyond which the separate transitions occur in the two magnetic layers. The critical transverse anisotropy Δ_xL decreases (increases) on increasing the non-magnetic spacer of thickness M (on increasing the crystal field), and Δ_xL undergoes oscillations as a function of the Fermi level.     

Parallel upper critical field of niobium/graphite bilayers

The influence of the superconducting proximity effect to the upper critical field (H_C) in niobium/graphite bilayers was studied and related to the ratio : and are the transition temperature of Nb/KG film and that of Nb film respectively. The thickness of niobium (Nb) film was controlled about 40 nm, and that of graphite (kish graphite: KG) film ranged from 120 nm to 140 nm. For making a specimen, Nb was deposited on a KG film and a quartz glass substrate simultaneously, and magnetic field was applied parallel to the Nb/KG interface. H_C of Nb/KG film () lowered from that of Nb film () at all temperatures within this work, and the value of ΔH_C defined as showed different temperature dependence among samples, depending on whether < or 1.00. This behavior of H_C suggests the additional existence of the interference of electrons in the clean KG film.     

An ab initio study of niobium (n = 2--11) clusters: structure, stability and magnetism

The ground-state configurations of the Nbn (n = 2-11) clusters are studied through the first-principles calculations. It is found that niobium clusters (n = 2-11) tend to form compact structures with low symmetry. The clusters with 4, 8 and 10 atoms are found to be magic and have relatively large highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gaps. The Nbn clusters possess low magnetic moments, which exhibit an odd-even oscillational character. The analyses of calculated electronic density and population of the lowest-energy niobium clusters for n = 2, 3, 5, 7, 9, 11 show that the total magnetic moments of Nbn originate mainly from a few Nb atoms with longer spacings between them in most cases, while they are located on two Nb atoms for n = 2, 3, 5. The total magnetic moments come mainly from the 4d local moments but with the exception of the Nb5 cluster.     

Fabrication of high performance Y-123/Y-24Nb1/Ag single grain composites

Y₂Ba₄CuMO (Y-2411, where M is a transition metal element) has been recognized as a potential candidate for enhanced flux pinning in Y–Ba–Cu–O (YBCO) bulk superconductors. However, the non-uniform distribution of Y-2411 in the superconducting phase matrix and the presence of a–c micro-cracks in the sample microstructure limit the magnetic field trapping ability of bulk YBCO containing these inclusions. Recent attempts to add Ag to the YBCO matrix have been observed to enhance the microstructural properties of Y-2411 containing materials. In this work we report the fabrication of high performance YBCO composite containing Y-24Nb1 (Y₂Ba₄CuNbO_y) and metallic Ag. The average value of critical current density, J_c, is compared for samples containing different concentrations of Y-24Nb1. The microstructural features of these samples have been compared with a YBCO single grain processed with Y-24Nb1 and metallic Ag.