Pr_2(Fe_(0.8)Co_(0.2))_(14)B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Pr_2(Fe_(0.8)Co_(0.2))_(14)B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Nd_2Fe_(14)B类四方结构,α=8.8110A,c=12.2307A。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轴的易磁化方向,得到两个非等效Pr原子晶位Pr4f和Pr4g的磁矩1.2μ_B和1.4μ_B,和六个非等效铁族原子晶位T16k_1,T16k_2,T8j_1,T8j_2,T4e和T4c的磁矩2.2,2.1,1.9,3.1,1.6和1.0μ_B。Co原子在六种非等效晶位上的分布是平均的、等几率的。     

YBa2(Cu0.95M0.05)3O7-δ的代换效应及其中子衍射研究

X射线衍射实验表明YBa₂(Cu_0.95M_0.05)₃O_7-δ(M=Ti,V,Cr,Mn,Fe,Co,Ni,Cu和Zn)均为单相结构。Fe,Co,Ni和Zn对Cu的替代使超导临界温度T_c显著下降,而同样含量的Ti,V,Cr,Mn对Cu的替代并未对超导性能产生显著影响。并利用中子衍射分析了Ti,Mn,Fe和Co对Cu原子的取代,发现代换原子对Cu的两个晶位各自存在不同的择优占据 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     

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I^σ成反比,Nd原子 关键词： 2Fe₁₄B')" href="#">Nd₂Fe₁₄B 价电子结构 居里温度     

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：     

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：     

La3Co29-xFexSi4B10的择优占位、电子结构和晶格振动性质的理论研究

分别用第一性原理及原子间相互作用势对初始模型进行几何优化, 所得稳定结构的晶格参数均与实验值符合较好. 通过第一性原理密度泛函理论, 计算了稳定结构La₃Co_29-xFe_xSi₄B₁₀化合物择优占位情况, 计算结果表明, Fe原子最择优替代Co 原子的2c晶位, 择优占位顺序为2c > 8j1 > 8i2 > 8j2 > 8i3 > 16k > 8i1, 这与实验结果非常符合. Fe原子每次只替代不同晶位的一个Co原子时, La₃Co_29-xFe_xSi₄B₁₀ 体系的晶格常数几乎不变, 磁矩却发生了有趣的变化. 当Fe原子沿着择优顺序依次替代不同晶位的所有Co原子时, 随着La₃Co_29-xFe_xSi₄B₁₀体系中Fe原子含量的增多, 其电子态密度整体向左移动. Fe原子完全替代Co时, 与未掺杂时相比体系的总磁矩增加. 最后, 利用原子间相互作用势进一步预测了La₃Co_29-xFe_xSi₄B₁₀体系的晶格振动及热力学性质. 在低频部分, 振动模式主要由质量较大的Co, Fe和La元素作贡献; 随着掺杂原子Fe的增多, 体系的截止频率先减小后增多, 中频部分由Si元素引起的振动模式减少; B-B强相互作用引起了高频部分的振动模式. 基于声子态密度预测了不同数量Fe掺杂后体系的比热、熵和德拜温度的变化, 当Fe 含量大于Co时, 德拜温度明显升高.     

新型金属间化合物Sm(TiFe)12的结构与磁性

SmTiFe_x(x的数值为8—11)可形成稳定的金属间化合物,经测定,晶体结构属于ThMn₁₂型四方结构,空间群为14/mmm,本文着重分析了Sm(TiFe)₁₂和Gd(TiFe)₁₂的结构和磁性。Sm(TiFe)₁₂具有很强的单轴磁晶各向异性,易磁化方向为c轴,居里温度610K。通过对Gd(TiFe)₁₂磁性的研究,进一步分析了在Sm(TiFe)₁₂中Sm和Fe次晶格的各向异性,实验结果表明,Sm和Fe次晶格都具有单轴磁晶各向异性,易磁化方向皆沿c轴。这是继Nd₂Fe₁₄B型永磁体以后发现的又一种具有单轴磁晶各向异性的三元稀土-铁金属间化合物。 关键词：     

Ho2(Co,Si)17化合物的结构与磁晶各向异性

用三弧Czochralski法和真空电弧熔炼法制备了Ho2Co17-xSix化合物.通过X射线衍射和磁性测量手段研究了化合物的结构与内禀磁性.重点讨论了磁晶各向异性和自旋重取向转变.实验结果表明,Ho2Co17为Th2Ni17型六角结构,在05≤x≤3的化合物均为Th2Zn17型菱方结构,能够获得单相2∶17型化合物的最大Si含量是x=3.在x≤2的浓度范围,化合物的易磁化方向垂直于c轴.随Si含量增加,化合物的居里温度和Co原子平均磁矩单调减少.根据Ho2Co17-xSix化合物的居里温度和自旋重取向温 关键词：     

LiIO3-Zn(IO3)2 赝二元系的研究

用固态粉末烧结法配制样品,用X射线衍射及差热分析等方法研究并测定了LiIO₃-Zn(IO₃)₂赝二元系的相图。该二元系内存在一新相LiZn(IO₃)₃。它有较大的倍频效应,具有离子导电性。用自编的由粉末衍射数据求单斜晶系的点阵参数的计算机程序成功地求出了该化合物的点阵常数。经过进一步修正,确定它属于正交晶系,α=8.08l?,b=8.729?,c=11.595?,z=4。并确定了化合物存在的成分范围和条件。 关键词：     

Magnetic ordering in U4Cu4P7 single crystal

The magnetic ordering in the tetragonal ternary compound U₄Cu₄P₇ has been studied by neutron diffraction. It orders below T_N = 146 K with an antiferromagnetic structure of wave vector k = (001). The magnetic ordering corresponds to a stacking of ferromagnetic (001) uranium planes according to the sequences m₁, m₁, m₂, -m₂, -m₁, -m₁, -m₂, m₂ where m₁ and m₂ represent the magnetic moment, directed along the tetragonal axis of the two uranium sites U(1) (0,0,± z₁) and U(2) (0,0, ± z₂) respectively. The magnetic moments on these two sites have different temperature dependencies as well as well as they reach the different values of 1.1 and 2.2.μ_B for the U(1) and U(2) sites, respectively.     

Incommensurate antiferromagnetic structures in NdIn3

Among the AuCu₃-type RIn₃ series where R is a rare earth, the NdIn₃ compound presents a complex magnetic phase diagram. In this compound, which orders antiferromagnetically at T_N = 5.9 K, three magnetic phases are separated by two sharp first-order transitions. The phase diagrams, determined for the main crystallographic directions, by magnetization measurements in fields up to 7 T show a strong dependence of the transition temperatures. In order to determine the actual magnetic structures in NdIn₃, a neutron diffraction experiment has been performed on a single crystal under magnetic field. It shows that the magnetic structures are collinear (single q) with the magnetic moments aligned along the fourfold axis. They clearly evidence the existence of two incommensurate phases with q = (1/2, 1/2, τ): for T_N T 5.5 K, τ₁ ≈ 0.037 2π/a and the structure is sine-wave modulated, for 5.5 K > T > 4.7 K, τ₂ = 0.017 2π/a and the structure squares up. Below 4.7 K the q = (1/2, 1/2, 0) commensurate structure is stabilized.     

Crystal and magnetic structure of the sulfur spinels Cu0.45Co0.55Cr2S4 - xSex

The magnetic and crystal structures of the metallic sulfospinels Cu_0.45Co_0.55Cr₂S_{4 - x}Se_x have been investigated for x = 0, 0.42 and 1.0 by neutron powder diffraction techniques. The data have been analyzed by the Rietveld method. All three compositions show ferrimagnetism at low temperatures with a chromium moment of (2.7±0.1)μ_B and a cobalt moment of (2.8±0.1)μ_B. The Curie temperature varies from 293 to 253 K.     

Magnetic structure determination of NdNiC2 and TmNiC2 by neutron diffraction

Isostructural orthorhombic NdNiC₂ and TmNiC₂ reveal collinear antiferromagnetic structures with magnetic propagation vectors [1/21/20] and [0, 0, 1], respectively. In NdNiC₂, ferromagnetic (110) planes are coupled pairwise in opposite spin orientations; in TmNiC₂, adjacent ferromagnetic (001) planes are coupled antiferromagnetically. The magnetic moments are oriented parallel to the a-axis and have values of 2.7μ_B (Nd) and 3.3μ_B (Tm) at 4 K.     

The magnetic structure of chalcogenid spinel CoRh2S4

Neutron diffraction study on CoRh₂S₄, having the unexpectedly high Néel temperature T_N, shows the layered antiferromagnetic structure. The magnetic moment is (3.0±0.8)μ_B/Co atom. The T_N is confirmed to be 418 K from the temperature dependence of the intensity of the (200) reflection.     

Magnetic properties and spin reorientation of iron rare earth based intermetallics

The Curie temperature and saturation magnetization M_s(μ_B/f.u.) of R₂Fe₁₄B have been discussed. The spin reorientations of Nd₂Fe₁₄B compounds have been studied by many authors with various methods, but have not been checked with the neutron diffraction method. We investigated the spin reorientation of Nd₁₅Fe₇₈B₇ by neutron diffraction and obtained θ = 26°34' at 77 K which is in good agreement with other authors' results. The small amount substitution of Si for Fe in Nd₂(Fe_1−xSi_x)₁₄B increases T_c and _cH_c of the compound. These will be able to make an advantage for Nd-Fe -B magnets.     

Note on the crystal structure and the magnetic properties of the compound CeNi9In2

The crystal structure of the compound CeNi₉In₂ has been studied by time-of-flight neutron diffraction at room temperature. A strong site preference of the s,p element was observed. It is shown that In occupies almost exclusively the 4g site. From magnetic measurements and resistivity measurements it is derived that CeNi₉In₂ is a IV compound in which Ce is close to tetravalent.     

Low-temperature studies of two Y-type hexagonal ferrites: BaZnFe6O11 and BaCoFe6O11

Single-crystal X-ray diffraction studies have been performed at low temperature (T=15 K) on the BaZnFe₆O₁₁ and BaCoFe₆O₁₁ (Y-type) room-temperature ferrimagnetic hexagonal ferrites. From the refined structures, we notice high thermal vibrations for the oxygen anions, especially for the O3 one which lies around the large Ba cation. From powder neutron diffraction at T=2 K we confirm the collinear Gorter model of the magnetic structure in the basal plane for BaZnFe₆O₁₁; the reductions of the magnetic moments located on the (6c^*_IV) and (6c_IV) sites are discussed from superexchange qualitative considerations.     

Magnetic characteristics of R2(Fe, Co)14B systems (R = Y, Nd and Gd)

R₂(Fe, Co)₁₄B compounds (R = Y, Nd and Gd) were prepared in high purity. The magnetic behavior of R₂(Fe, Co)₁₄B compounds is reported over the temperature range 4 to 300 K. The effects of Fe substitution by Co on the saturation magnetization, Curie temperature and anisotropy are presented. The spin-reorientation temperature is lowered as Co replaces Fe. This also results in a reduced cone angle.

The R₂Fe_14−xCo_xB alloys crystallize in the tetragonal structure over the entire concentration range of 0 x 14. When Fe is substituted by Co, the Curie temperature increases significantly, the saturation magnetization increases to a maximum value around x = 2, and the anisotropy becomes planar for R = Y and Gd. The Nd₂(Fe, Co)₁₄B systems all exhibit uniaxial anisotropy at room temperature and Nd₂Co₁₄B is strongly uniaxial at 77 K. The Nd₂(Fe, Co)₁₄B systems are conical at 77 K.     

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