无序化对有序铁铝金属间化合物磁性的影响

在平衡态时,化学计量比成份Fe3Al具有D03超结构,并表现出铁磁性,平均每个Fe原子的磁矩是1.7μB,而具有B2超结构的FeAl却是无磁的.利用快速凝固、冷加工处理、溅射和机械合金化等非平衡加工技术可以使D03-Fe3Al和B2-FeAl等有序铁铝金属间化合物相无序化.本文利用固体与分子经验电子理论(EET)和Jaccarino-Walker模型对铁铝金属间化合物的磁性进行了计算,研究了无序化对Fe-Al有序相磁性的影响.结果表明:完全无序的Fe75Al25和Fe50Al50,每个Fe原子的平均磁矩分别是2.01μB、1.41μB,铁铝金属间化合物的磁性可以通过无序化提高.     

Fe-25Al铝化物的电子结构及其本质脆性

铁铝金属间化合物是一类具有良好应用前景的新型材料,但室温脆性影响了其进一步应用.本文基于Fe-25Al各种物相的晶体结构和实际原子占位,运用固体与分子经验电子理论(EET)建立起Fe-25Al各相的价电子结构.通过比较不同相结构的价电子结构参数,对Fe3Al的室温脆性进行了阐述.认为较少的晶格电子、键络分布不均匀使Fe3Al具有本质脆性,添加固溶组元可以改变价电子结构参数从而改善强度和韧性.     

ZrO2/Fe3Al复合材料的界面电子结构计算及材料制备

采用热压烧结制备了ZrO2(3Y)/Fe3Al复合材料,材料的室温抗弯强度、断裂韧性、HRA硬度分别为1321MPa、39MPa*m1/2、86.7,临界热震温差(ΔT)由单相ZrO2(3Y)的250℃提高至500℃.在此基础上,用EET理论(经验电子理论)计算了ZrO2与Fe3Al的价电子结构及其部分晶面的电子密度,并对两相的晶体学取向进行了预测.     

Fe3Al/Al2O3纳微米复合材料的界面电子结构研究

利用EET理论计算了Al2O3与Fe3Al的价电子结构及其部分晶面的电子密度.结果表明,两相界面的电子密度差Δρ＞10;,界面有较大的应力.两相以一定方式取向时,可增强结构的稳定性.     

反应烧结法合成铁铝尖晶石晶体的XRD结构精修

以分析纯氧化铁和分析纯氧化铝为原料,按照质量比Fe2O3∶Al2O3 =44∶56进行配料,压制成φ25 mm×35mm试样.成型后的试样在保护气氛下加热至1600℃并保温6h.用XRD、SEM、EDS和XPS等对试样进行了表征和分析.结果表明:于1600℃和保护气氛条件下合成了高纯度铁铝尖晶石,且为均—物相,其中的铁离子主要以+2形式存在;Fe2、Al3均在尖晶石结构中的四面体和八面体位置有所占位,XRD结构精修给出其结构式为(Fe0.837 Al0.163)Ⅳ(Fe0.163Al1.837)ⅥO4 000.     

Al2O3/Cr3 C2/Ti(C,N)复合材料摩擦磨损性能研究

采用热压烧结技术制备了Al2O3/Cr3 C2/Ti(C,N)复合陶瓷材料,对其力学性能、摩擦磨损性能进行测试,用扫描电镜(SEM)对其磨损表面进行观察.结果表明:Al2O3/Cr3 C2/Ti(C,N)复合陶瓷材料具有良好的综合力学性能,在与硬质合金YG8环块摩擦中表现出较高的减摩抗磨性能,摩擦系数与磨损率较单相Al2O3降低近一半.对其磨损机理研究认为,磨粒磨损为主要磨损机制,高的强度和韧性是其具有良好耐磨性能的主要原因.     

无机阳离子对BiOCl光催化降解罗丹明B活性的影响

采用简单的水解法在常温下制备出了BiOCl光催化剂,并对其进行了X-射线衍射(XRD),紫外可见漫反射光谱(D RS),透射电子显微镜(TEM),X射线光电子能谱(XPS)表征.考察了6种常见的无机阳离子(Ca2、Mg2、Zn2+、Cu2+、Al3+、Fe3+)对BiOCl光催化降解罗丹明B(RhB)活性的影响,并以Mg2和Fe3+为具体研究对象,探讨了离子浓度对BiOCl光催化活性的影响及其影响机制.结果表明:Cu2和Mg2+抑制了RhB的降解;Ca2+和Zn2+对RhB的降解几乎无影响;而Al3+和Fe3+促进了RhB的降解;Mg2+的抑制作用是因为Mg2+抑制了·O2+的形成,而Fe3+的促进作用来源于RhB的吸附随Fe3+加入而增加,并引起光催化活性的上升.     

碳化物价电子结构及其界面电子密度分析

运用固体与分子经验电子理论计算了六种过渡金属碳化物(MC)的价电子结构及其部分低指数晶面的电子密度.计算结果表明:MC最强键为最近邻M-C键,相邻(111)面间以最强键结合,滑移困难.通过对NiAl和MC的不同晶面的共价电子密度的分析发现:(110)NiAl和(100)MC在一级近似范围内基本上保持连续;采取适当的制备工艺,使复合材料中存在尽可能多的(110)NiAl∥(100)MC,有可能使这种复合材料具有更优异的力学性能.     

无压烧结制备透辉石/AlTiB增韧补强氧化铝基结构陶瓷材料

采用温度梯度无压烧结工艺制备了透辉石/AlTiB增韧补强Al2O3基结构陶瓷材料,探讨了其致密化烧结特性,并对其力学性能进行了测试和分析.研究了透辉石/AlTiB增韧补强Al2O3基结构陶瓷材料的微观结构,并分析了其力学性能和微观结构与透辉石含量的关系.结果表明:与纯Al2O3相比,透辉石/AlTiB增韧补强Al2O3基结构陶瓷材料的力学性能得到明显提高,其中添加6;(体积百分含量,下同)透辉石和4;AlTiB的Al2O3基结构陶瓷材料获得较好的综合力学性能,其硬度、抗弯强度和断裂韧性分别达到16.02 GPa、370 MPa和5.11 MPa·m1/2.力学性能提高的主要原因为:添加相与Al2O3基体之间界面反应的发生以及透辉石和AlTiB对复合材料的协同晶粒细化效应.     

原位生成Fe-Al/Al2O3复合陶瓷涂层

采用化学镀法制备Fe包覆Al核(Al)-壳(Fe)结构复合粉体,以Fe-Al复合粉体为喷涂材料,利用等离子喷涂法在Q235钢基体上制备涂层,在喷涂过程中Fe、Al反应生成Fe-Al金属间化合物和Al2O3,通过控制Fe-Al和Al2O3粉体的混合比例实现涂层的梯度化。利用SEM、XRD研究涂层微观结构与组成,并测试分析了涂层的抗热震性与结合强度。结果表明,涂层主要由Al2O3、Al、Fe3Al和Fe O等组成,喷涂过程中Fe-Al发生反应原位生成了Fe3Al金属间化合物,以Fe-Al为底层的Fe Al/Al2O3梯度涂层的结合强度和抗热震性均明显高于Al2O3涂层,涂层成分的梯度分布和Fe3Al的原位形成改善了涂层的结合状态,提高了结合强度和抗热震性。     

Glide planes symmetry in the organization of some sulfide structures

The role of glide planes in the organization of structures is shown based on a crystallographic analysis of the monoclinic structures of TlAs₃S₅ and Tl₂(As,Sb)₃S₁₃ sulfides. In the first structure, cations and anions form systems (with identical geometries) of two face-centered sublattices, linked by the c plane, with the effect of unified “two-dimensional” (2D) ordering. The second structure, exhibiting signs of order–disorder (OD) type, is interpreted as a superposition of two noncentrosymmetric components with independent cation and anion sublattices, which, however, also form a regular 2D order due to the n plane. The stabilizing role of Tl cations in the geometry of cation matrices is indicated.     

Molecular Structure of [Me<Subscript>2</Subscript>Al(μ-OPh)]<Subscript>2</Subscript>: A Crystallographic and Ab initio Study

Abstract The molecular structure of [Me₂Al(μ-OPh)]₂ has been determined. The phenoxide ring is parallel to the Al₂O₂ ring rather than the energetically favored perpendicular configuration determined by ab initio calculations. Ab initio calculations successfully predict the structures of sterically demanding analogs. The adoption of the parallel configuration allows for an estimation of the magnitude of crystal packing forces. A discussion of the parameters controlling the structures of dialkylaluminum phenoxides is presented. Crystal data: group Pbca, a = 12.127(2), b = 8.491(2), c = 17.299(4) ?, V = 1781.3(6) ?³, Z = 4, R = 0.0695, wR ₂ = 0.1390. Graphical Abstract The molecular structure of [Me₂Al(μ-OPh)]₂ has been determined. The phenoxide ring is parallel to the Al₂O₂ ring rather than the energetically favored perpendicular configuration as determined by ab initio calculations.      

Influence of Gd and Fe on crystallization of Al87Y5Ni8 amorphous alloy

Crystallization of amorphous Al-based alloys (Al-Y-Gd-Ni-Fe) was investigated by applying differential scanning calorimetry (DSC), X-ray diffraction (XRD) and high resolution electron microscopy (HREM). It was shown that the crystallization in the examined alloys proceeds in three stages (DSC maxima). The two first stages are attributed to formation of solid solution of fcc Al(RE) nanograins in amorphous matrix. In the third stage the precipitation of ternary compound Al₁₉Ni₅RE₃ of the orthorhombic Al₁₉Ni₅Gd₃-type structure was observed. A partial substitution of Ni by Fe causes a change of stoichiometry and crystal structure of the ternary compounds: Al₈TM₄RE (TM = Fe, Ni; RE = Y, Gd) of the tetragonal ThMn₁₂ (Al₈Mn₄Ce)-type structure. A partial replacing of Y atoms by Gd in the Al₈₇Y₅Ni₈ based alloy shifts the Al(RE) nanocrystallization to lower temperatures. In contrast to this a partial replacing of Ni by Fe shifts the nanocrystallization to higher temperatures.     

Partial dislocations and stacking faults in cubic SiC

Numerous stacking faults and dislocations (formed by intersection of stacking faults and dislocations limiting nonintersecting stacking faults) in the 3C-SiC films grown by molecular beam epitaxy on a silicon substrate were studied by electron microscopy with the use of weak beams. A procedure for determining any of possible Burgers vectors of the (1/6)〈116〉-type glide dislocations and the (1/6) 〈110〉-and (1/3)〈001〉-type sessile partial dislocations (in face-centered cubic lattices) is developed based on the criterion of the contrast value. The sessile dislocations formed by intersections of stacking faults were shown to have the (1/6)〈110〉-and (1/3)〈001〈-type Burgers vectors. The width of nonintersecting stacking faults corresponds to the stacking-fault energy ranging within 0.1–2 mJ/m².     

Transmission electron microscopy observation of GaAs/Al0.3Ga0.7As T-shaped quantum well structure fabricated by glancing angle molecular beam epitaxy on GaAs(100) reverse-mesa etched substrates

GaAs/Al_0.3Ga_0.7As multi-layer structures were grown on GaAs (100) reverse-mesa etched substrates by glancing angle molecular beam epitaxy (GA-MBE). A(111)B facet was formed as a side-facet. Surface migration of Ga and Al atoms from the (100) flat region to the (111)B side-facet region has been investigated to fabricate T-shaped GaAs/AlGaAs quantum wells (QWs) under the condition that Ga and Al atoms impinge only an the (100) flat region and do not impinge on the (111)B side-facet. Observation of T-shaped GaAs/AlGaAs quantum wires (QWRs) by cross-sectional transmission electron microscopy (TEM) revealed that there is no migration of Al atoms from the (100) to the (111)B facet region at a substrate temperature (T_s) as high as 630°C, under a V/III ratio of 28 (in pressure ratio). On the other hand, very thin GaAs epitaxial layers grown on the (111)B side-facet region owing to the Ga migration were observed for substrate temperatures of 600 and 630°C. It was found that the mass flow of Ga atoms from the (100) region to the (111)B side-facet region increases, with the thermal activation energy of 2.0 eV, as the substrate temperature increases from 570 to 630°C. The GA-MBE growth on a reverse-mesa etched GaAs substrate at a low temperature 570°C or lower is desirable to fabricate a nm-scale GaAs/AlGaAs QWR structure with nm-scale precision.     

不同形态的铝对激光裂解聚硅氧烷制备SiAlCO陶瓷涂层的影响

采用激光裂解含Al聚硅氧烷法制备陶瓷涂层,通过扫描电子显微镜(SEM)、X射线衍射(XRD)和X射线光电子能谱(XPS)等手段,分析了激光裂解含Al聚硅氧烷生成物的组成与结构.结果表明,Al元素的化学价态对激光裂解聚硅氧烷制备的涂层形貌有非常大的影响.在激光裂解含Al聚硅氧烷过程中,Al与聚硅氧烷中的C、O、Si发生反应产生新生陶瓷相,但加入Al粒子时生成晶态Al0.2Si0.8O2.2和非晶态Al2O3陶瓷相,加入异丙醇铝时生成非晶态的Al2O3和AlOx陶瓷相.新生陶瓷相对所制备的陶瓷涂层表面孔隙具有填补作用,使陶瓷涂层表面平整致密,孔隙、缝隙基本消失.     

Crystal and Molecular Structure of 6,6′-Dimethoxy-gossypol:Acetic acid (1:1)

Abstract By crystallization from dilute solutions of acetic acid (2–4%) in diethyl ether, acetone, or methyl ethyl ketone, 6,6′-dimethoxy-gossypol forms a solvate with acetic acid in a one-to-one molar ratio. The compound crystallizes in the triclinic P space group and has unit cell dimensions of a = 7.5793(10) ?, b = 14.7211(19) ? and c = 14.740(2) ?, α = 106.260(3)°, β = 102.310(3)°, γ = 95.975(3)°, Z = 2. The structure was solved by direct methods and refined to an R1 value of 0.0394 on 4252 observed reflections. Enantiomeric pairs of dimethoxy-gossypol molecules form centrosymmetic dimers that are characterized by a pair of intermolecular hydrogen bonds and by hydrophobic stacking between pairs of naphthalene rings. The acetic acid molecule accepts a hydrogen bond from a gossypol hydroxyl group and donates to a hydrogen bond with one of the aldehyde groups of an adjacent gossypol molecule. Although there is less hydrogen bonding in this structure than in the gossypol:acetic acid (1:1) structure, the molecular packing of the two compounds is similar. Graphical abstract Crystal and molecular structure of 6,6′-dimethoxy-gossypol:acetic acid (1:1) Michael K. Dowd and Edwin D. Stevens The molecular structure of the acetic acid solvate of 6,6′-dimethoxy-gossypol is presented.      

自增韧和增强的镁铝尖晶石透明陶瓷

用化学配比n为1.0,1.3,1.5和1.8的MgO·nAl2O3粉体分别制备出了镁铝尖晶石透明陶瓷MA1.0,MA1.3,MA1.5和MA1.8.这些陶瓷是通过真空烧结和热等静压两步烧结方法制得的.由于第二相物质氧化铝晶粒的析出,陶瓷相对密度随着化学配比的增高而降低.然而,与化学配比陶瓷相比,这些非化学配比陶瓷表现出了较高的机械性能,陶瓷断面的扫描电镜照片显示非化学配比陶瓷多为穿晶断裂模式,这种断裂模式对陶瓷的强韧化作出了主要贡献.     

溶胶-凝胶自燃烧法制备Ba(NiMg)0.2AlxFe11.4-xO19的结构与磁性能

以柠檬酸为络合剂,利用溶胶-凝胶自燃烧法制备了Ni、Mg、Al掺杂的M型钡铁氧体粉体(Ba(NiMg)0.2AlxFe11.4-xO19,x=0~0.4),利用X射线衍射仪、透射电子显微镜、综合物性测量系统等对样品结构与室温磁性能进行研究.结果表明,样品的物相组成与Al掺杂量有密切关系,当Al掺杂量x超过0.2时,产物中出现杂相α-Fe2O3,且杂相α-Fe2O3的含量随x值的增大而增加.在10kOe的外加磁场下,样品的饱和磁化强度(Ms)随x值的增大而降低,矫顽力(Hc)则随x值的增大先增大后减小,当x=0.2时,矫顽力达到最大值5644Oe,对应的饱和磁化强度为46emu/g.     

Classification of Structural Motifs in Porphyrinic Coordination Polymers Assembled from Porphyrin Building Units, 5,10,15,20-Tetrapyridylporphyrin and Its Derivatives

Abstract  In this review, we classify 1D, 2D, and 3D structural motifs found in porphyrinic coordination polymers assembled from 5,10,15,20-tetrapyridylporphyrin (TPyP) and its derivatives. The classifications are based on dimensionality, metal-to-porphyrin linkage, porphyrin type, and metal-to-porphyrin ratio. 1D porphyrin polymers often share the same connectivity (or structural motifs) with analogous 2D and 3D polymers. We identify interrelationships among 1D, 2D, and 3D coordination polymers and examine the connectivity of such interrelated structures. We also discuss the broad similarities and differences of the synthetic methods of all structures presented here. Graphical Abstract  We classify 1D, 2D, and 3D structural motifs found in porphyrinic coordination polymers assembled from 5,10,15,20-tetrapyridylporphyrin (TPyP) and its derivatives. The classifications are based on dimensionality, metal-to-porphyrin linkage, porphyrin type, and metal-to-porphyrin ratio. We identify interrelationships among 1D, 2D, and 3D coordination polymers and examine the connectivity of such interrelated structures.