金属间化物（Sm_（1－x）Y_x）_2Fe_（17）N_y磁性能的穆斯堡尔谱

本文主要通过穆斯堡尔谱研究金属间化物（Ｓｍ１－ｘＹｘ）２Ｆｅ１７Ｎｙ（ｘ＝０，０．２，０．４，０．６，０．８和１．０；２＜ｙ＜３）中Ｙ原子对Ｓｍ原子的替代效应以及Ｎ原子的占位问题。研究结果表明，氮原子在以上氮化物中不仅占据９ｅ（６ｈ）晶位，还将占据１８ｇ（３ｂ）晶位。由实验结果我们可以得出以下结论：１）当ｘ＞０．５时，晶体结构发生变化；２）（Ｓｍ１－ｘＹｘ）２Ｆｅ１７Ｎｙ化合物各个铁晶位的平均磁超精细场随Ｙ含量的不同而有变化；３）按照穆斯堡尔谱拟合结果，（Ｓｍ１－ｘＹｘ）２Ｆｅ１７Ｎｙ化合物在Ｙ含量ｘ为０～０．８的范围内都呈现易Ｃ轴各向异性。     

金属间化物（Sm_（1－x）Y_x）_2Fe_（17）N_y结构的X射线衍射研

通过Ｘ射线衍射等手段对赝三元金屑间化物（Ｓｍ＿（１－ｘ）Ｙ＿ｘ）＿２Ｆｅ＿（１７）Ｎ＿ｙ（ｘ＝０，０．２．０．４．０．６，０．８和１．０；２＜ｙ＜３）的晶体结构及自旋磁结构进行了研究。由试验结果得出以下结论：１）当Ｙ的含量ｘ为０．４时，已出现两相共存现象，但两相中以Ｔｈ＿２Ｚｎ＿（１７）型结构相为主，Ｔｈ＿２Ｎｉ＿（１７）型结构相为次；当Ｙ的含量了达到０．６时，其晶体结构由Ｔｈ＿２Ｚｈ＿（１７）型结构变为Ｔｈ＿２Ｎｉ＿（１７）型结构；２）当Ｙ的含量ｘ在０．８～１．０的范围内，存在自旋磁结构的变化，即由易Ｃ轴各向异性变为易Ｃ平面各向异性；３）杂质相（α－Ｆｅ相）的含量随着Ｙ含量ｘ的增加而减小。     

金属间化合物（Sm1—xYx）2Fe17Ny中N原子占位的点电荷模型

通过穆斯堡尔谱等手段研究赝三元金属间化物（Sm1-xYx）2Fe17Ny中的N原子占位机制，并通过点电荷模型对N原子的占位机制进行理论解释，由试验结果和点电荷模型结果得出以下结论：1）N原子占据9e(6h）和18g（3b）两个晶隙晶位；2）N原子的双重占位与自旋磁结构密切相关，是单轴各向异性产生的主要原因。     

金属间化物（Dy_xSm_（1－x）_2Fe_（17）N_y的自旋重取向研究

制备了金属间化物（ＤｙｘＳｍ１－ｘ）２Ｆｅ１７Ｎｙ（ｘ＝０．２，０．４，０．６，０．８；２＜ｙ＜３）的取向样品，并通过变温穆斯堡尔谱等手段研究金属间化物（ＤｙｘＳｍ１－ｘ）２Ｆｅ１７Ｎｙ（ｘ＝０．４；２＜ｙ＜３）的自旋重取向现象，进而对其中的各向异性产生机制等方面进行了分析。由试验得出以下结论：１）取向样品（ＤｙｘＳｍ１－ｘ）２Ｆｅ１７Ｎｙ（ｘ＝０．４；２＜ｙ＜３）在１００～１５０Ｋ温度之间存在自旋重取向现象，即由易Ｃ轴各向异性变为易锥面各向异性；２）金属间化物（ＤｙｘＳｍ１－ｘ）２Ｆｅ１７Ｎｙ（ｘ＝０．４；２＜ｙ＜３）中Ｄｙ次格子的单轴各向异性较强，导致在较低温度下出现自旋磁结构的相变。     

非晶Fe_（90）Zr_（10）合金表面状态的研究

分别在大气和氩气保护条件下制备了非晶Ｆｅ９０Ｚｒ１０合金条带，采用ＡＥＳ和ＸＰＳ，并结合Ａｒ离子原位溅射剥层技术，分别研究了非晶Ｆｅ９０Ｚｒ１０合金条带自由侧和贴辊侧的表层成分分布及元素的化学状态。结果表明：大气中制备的条带自由侧存在Ｚｒ的偏聚；贴辊侧存在Ｆｅ的偏聚；Ｚｒ在表面以ＺｒＯｘ（１＜ｘ＜２）形式存在；Ｆｅ在自由侧和贴辊侧表面分别以Ｆｅ２Ｏ３和Ｆｅ３Ｏ４形式存在。氩气保护条件下制备的条带的两侧表面均被一层Ｆｅ３Ｏ４覆盖；Ｚｒ在次表层以ＺｒＯｘ（１＜Ｘ＜２）形式产生聚集。     

水溶液中Fe2（SO4）3与KI反应的研究

研究了不同温度下水溶液中Ｆｅ２（ＳＯ４）３与ＫＩ（Ｎａ２Ｓ２Ｏ３,淀粉）的反应速率。在１５－２９℃范围内,Ｆｅ２（ＳＯ４）３与ＫＩ（Ｎａ２Ｓ２Ｏ３,淀粉）的反应速率比相同条件下的Ｆｅ（ＮＯ３）３反应体系慢３－４倍。使用７２１－分光光度计了水溶液中Ｆｅ与ＳＯ＾２４－离子配合物的配位比。结果表明,在ＰＨ＝１．５及２１℃时,存在Ｆｅ２（ＳＯ４）３的二聚体Ｆｅ４（ＳＯ４）６。     

单核钴（Ⅲ）配合物［Ｃｏ（Ｌ）（ＡｃＯＨ）（Ｈ２Ｏ）］２·（ＣｌＯ４）２·Ｈ２Ｏ溶剂热法的合成及晶体结构

合成了一种钴（ＩＩＩ）配合物［Ｃｏ（Ｌ）（ＡｃＯＨ）（Ｈ_２Ｏ）］_２·（ＣｌＯ_４）_２·Ｈ_２Ｏ［Ｈ_２Ｌ＝乙二胺缩^_３^_乙氧基水杨醛双席夫碱］（１）。利用元素分析仪、红外光谱仪和Ｘ射线衍射仪表征了合成产物的组成和结构。结构分析表明,合成的配合物１为三斜晶系,空间群Ｐ,晶胞参数为ａ＝１．１２３５（２）ｎｍ,ｂ＝１．３０９１（３）ｎｍ,ｃ＝２．１９７２（４）ｎｍ,α＝９８．３７（３）°,β＝９６．２５（３）°,γ＝１１２．０５（３）°,Ｖ＝２．９１５７（１０）ｎｍ^３,Ｚ＝２,Ｄｃ＝１．３６６ｇ／ｃｍ^３,ＧＯＯＦ＝０．９９４,Ｒ１＝０．０７１０,ｗＲ２＝０．２０４２。标题化合物分子１是由金属钴（ＩＩＩ）离子与ＡｃＯＨ配体中１个Ｏ原子,水分子中的１个Ｏ原子以及配体Ｌ^２－中的２个Ｏ原子和２个Ｎ原子配位而成。化合物１通过Ｏ—Ｈ…Ｏ氢键作用形成二聚体,通过Ｃ—Ｈ…Ｏ弱氢键作用形成３^_Ｄ网状结构。     

金属间化物R_2Fe_（17）N_y（R＝Sm，Dy，Er，Y）的变温穆斯堡尔

主要通过穆斯堡尔谱测试手段研究金属间化物Ｒ＿２Ｆｅ＿（１７）Ｎｙ（Ｒ＝Ｓｍ，Ｄｙ，Ｅｒ，Ｙ）磁性能的温度效应以及各向异性产生机制．由实验结果得出以下结论：１）Ｒ＿２Ｆｅ＿（１７）Ｎｙ（Ｒ＝Ｓｍ，Ｄｙ，Ｅｒ，Ｙ）的Ｒ－Ｆｅ之间耦合机制为：Ｓｍ－Ｆｅ之间为铁磁耦合，Ｄｙ－Ｆｅ之间为亚铁磁耦合，Ｅｒ－Ｆｅ之间为反铁磁耦合，Ｙ－Ｆｅ之间无铁磁耦合；２）在室温下，只有Ｒ＿２Ｆｅ＿（１７）Ｎ＿ｙ呈现强单轴各向异性，其它Ｒ＿２Ｆｅ＿（１７）Ｎｙ（Ｒ＝Ｓｍ，Ｄｙ，Ｅｒ，Ｙ）化合物则呈现平面各向异性；３）Ｒ＿２Ｆｅ＿（１７）Ｎｙ（Ｒ＝Ｓｍ，Ｄｙ，Ｅｒ，Ｙ）的平均同质异能移和平均磁超精细场随温度降低而增加；４）由低温８０Ｋ的实验数据推出Ｓｍ２Ｆｅ１７Ｎｙ的饱和原子磁矩为２．５３μＢ，Ｙ２Ｆｅ１７Ｎｙ的饱和原子磁矩则为２．３９μＢ。     

亚稳态 He（23S）原子与 N2H4 分子传能产物的发光研究

在流动余辉装置上,研究了亚稳态Ｈｅ（２３Ｓ）原子与Ｎ２Ｈ４分子碰撞传能,观察到了激发态产物ＮＨ（Ａ３Π→Ｘ３∑＋）、ＮＨ（ｃ１Π→ａ１Δ）、ＮＨ２（Ａ２Ａ１→Ｘ２Ｂ１）的发射光谱．由相对光谱强度求得了形成各产物的通道比;分析ＮＨ（Ａ３Π,ｖ’＝０）的转动分辨谱的结果表明,ｖ’＝０能级上的转动布居是“双模”分布．激发态产物ＮＨ（Ａ）、ＮＨ２（Ａ）的形成机理是：Ｈｅ（２３Ｓ）＋Ｎ２Ｈ４→Ｎ２Ｈ４→ＮＨ（Ａ）＋ＮＨ２（Ａ）＋Ｈ     

溶液中钴（Ⅱ）、镍（Ⅲ）的某些三元配合物中的直线自由能关系

用ｐＨ－电位滴定法测定了三元配合物ＭＡＢ（其中Ｍ＝Ｃｏ￣（２＋）、Ｎｉ￣（２＋），Ａ为２，２＇－联吡啶（ｂｉｐｙ）、邻菲咯啉（ｐｈｅｎ），Ｂ为顺丁烯二酸根（ｍａｌｅ￣（２－））、丁二酸根（ｓｕｃｃ￣（２－））、邻苯二甲酸根（ｐｈｔｈ￣（２－））、４－硝基邻苯二甲酸根（ｎｐｈｔ￣（２－）））在２５℃、离子强度为０．１ｍｏｌ·ｄｍ￣（－３）（ＫＮＯ＿３）条件下的稳定常数、相应的二元配合物稳定常数和配体的质子化常数，实验结果表明，三元配合物的稳定常数与二元羧酸配体的碱性强度之间存在良好的线性关系．从配体间相互作用等方面对配合物的稳定性进行了讨论。     

Microscopic phase-field simulation of Cr atom substitution character during formation of Ll2 and DO22 phases in Ni-Cr-Al alloy

The simulations of Cr atom substitution character during the formation of Ll2 and DO22 phases in Ni-Cr-Al alloy were performed at 873 K based on microscopic phase-field model. It is found that the substitution of Cr is affected by Cr and Al contents and limits of occupation probabilities of Cr atom in Ll2 phase are present. The precipitate is single Ll2 phase when the component is less than the limit, Cr atoms substitute the Al sublattices in Ll2 phase, and both of atoms Al and Cr occupy the β-sites and complex phases Ni3(Al1-xCrx) are formed; Cr atoms enter Ni sites when Al and Cr contents exceed the limit, and substitute β-sites or both of α- and β-sites. The DO22 phase is formed at the boundary of Ll2 phase.     

Preparation, Characterization and Visible Light Photocatalytic Activity of Nitrogen-doped TiO2

The N-doped TiO2 polycrystalline powder was synthesized through calcining the hydrolysis prodact of tetra-butyl titanate with ammonia. The photocatalytic activity of N-doped TiO2 powder with anatase phone calcined at 400℃ was 2.7 times higher than that of Degussa P25 for phenol decomposition under visible light. All samples had mesoporoas structures. X- ray photoelectron spectroscopy confirmed that a trace amount of N atoms remained in the anatase polycrystaUine TiO2 powder when calcined at 400 ℃ as substitutional atoms at the oxygen sites. UV-Vis and EPR analyses indicated that oxygen vacancy states were created during the course of N-doped TiO2 powder formation. It is considered that substitutional N atoms, oxygen vacancy, states, large BET surface areas and mesoporoas structure are important facwrs for the N-doped photocatalyst to present a high vis-activity.     

二叠氮二邻菲咯啉锰(II)配合物[Mn(N3)2(Phen)2]的合成、晶体结构及热性能分析

合成了配合物[Mn(N3)2(Phen)2],并通过X-射线单晶衍射确定了其晶体结构。晶体结构属于三斜晶系,空间群为P1,晶胞参数为:a=0.963 06(19)nm,b=1.342 5(3)nm,c=1.692 9(3)nm;α=87.00(3)°,β=89.00(3)°,γ=86.00(3)°,Z=1。配合物[Mn(N3)2(Phen)2]的每个分子中,锰(II)离子采取六配位的变形八面体几何构型,每个锰原子分别与2个邻菲咯啉的氮原子及2个叠氮基团的氮原子形成配位键。热重分析显示标题化合物有较高的热稳定性。     

Microscopic phase-field simulation of Cr atom substitution character during formation of Ll2 and DO22 phases in Ni-Cr-Al alloy

The simulations of Cr atom substitution character during the formation of L12 and DO22 phases in Ni-Cr-Al alloy were performed at 873 K based on microscopic phase-field model. It is found that the substitution of Cr is affected by Cr and Al contents and limits of occupation probabilities of Cr atom in L12 phase are present. The precipitate is single L12 phase when the component is less than the limit, Cr atoms substitute the Al sublattices in Ll2 phase, and both of atoms Al and Cr occupy the β-sites and complex phases Ni3（Al1-xCrx） are formed; Cr atoms enter Ni sites when Al and Cr contents exceed the limit, and substitute β-sites or both of α- and β-sites. The DO22 phase is formed at the boundary of Ll2 phase.     

Behavior of precipitation in bainitic steel during relaxation processing of RPC technique

Thermal simulation test, TEM (Transmission Electron Microscope) and nanobeam EDS (Energy Dispersed x-ray Spectrum) techniques were used to investigate the precipitation behavior of Nb, Ti, Mo etc. in HSLA (High Strength Low Alloy) steel. The strain induced precipitation occurred during the isothermal relaxation stage after deformed in the non-recrystallization temperature region. After 30% predeformation at 850 and 900~C, there are two kinds of particles, (Ti,Nb)(C,N) and a few Nb(C,N), to precipitate during holding. The content of Nb in particles rises with the relaxation time increasing. During the final holding stage, some Nb and Ti atoms in the lattice sites of the precipitates would be replaced by Mo atoms, and the Mo content in the precipitates increases with the relaxation time. The results were compared with the refinement effect of microstructures caused by relaxationprecipitation controlling transformation (RPC) processing.     

Crystal Structure and Spectrum Character of Bis[1-(4-Methoxyphenyl)-3-(1H-1,2,4-Triazol-1-yl)-1-Propanone] dichorozinc(Ⅱ) Complex

The titled new complex was synthesized and determined by X-ray diffraction. The crystal belongs to monoclinic, P-1 group, a=1.899 7(4) nm, b=0.581 07(12) nm, c=2.420 9(5) nm, β=90.65(3)°, V=2.672 2(9) nm~3, Z=4, D_c=1.488 g/cm~3. It has C_2 symmetry with the axis through the Zn atom, and the zinc atom is coordinated by two N atoms of the 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)-1-propanone ligands and two Cl~- atoms, forming a slightly distorted tetrahedron. Intermolecular hydrogen bonds make the complex stable. IR and electronic spectra study of the target complex were also carried.     

Au_NM_2(N=1-4,M=Cu,Ag,Pd,Pt)团簇的稳定性(英文)

在相对论有效势(RECP)近似下,用基于密度泛函理论(Becke3LYP)的从头计算方法和LANL2DZ基组,研究了AuNM2(N=1-4,M=Cu,Ag,Pd,Pt)团簇的稳定性,比较研究了混合团簇与纯金团簇的稳定性差异。结果表明:杂质原子对团簇的稳定性影响较大,团簇的稳定性随体积增大而升高。     

Crystal Structure of a New Compound :Na_(2.1)Ba_(0.9)Cu_(0.1)Nb_(4.9)O_(14.3)

Single crystal of a new compound Na2.1Ba0.9Cu0.1Nb4.9O14.3 was synthesised for the first time. The crystal structure has been determined by single crystal X-ray diffraction and the final R value is 0. 0559. The compound crystallizes in a tetragonal unit cell [a = 12. 442(3) A and c = 3. 954 A ]with space growp P4/mbm and Z=2. The compound is in tetragonal tungsten-bronze type structure but some oxygen vacancies exist in the structure. The structure of the compound consists of NbO6 octahedra and octahedra (Nb, Cu)O6 to form triangle, quadrilateral and pentagonal tunnels. The quadrilateral tunnels are occupied by Na atoms. More than 1/2 pentagonal tunnels are occupied by Na atoms and less than 1/2 that are occupied by Ba atoms. Cu2 replaces Nb5 to form different-valence isomorpism.     

叠氮桥联的三苯基膦二铜(I)配合物[Cu_2(N_3)_2(PPh_3)_4]的晶体结构及热性能分析

通过X 射线单晶衍射,确定了[Cu2 (N3 )2 (PPh3 )4 ]的晶体结构。晶体结构属于单斜晶系,空间群为P21 /c, 晶胞参数为:a=2. 348 8(5)nm, b=1 .373 8(3)nm, c=2 0099(4)nm; β=106 42(3)°, Z=4。配合物 [Cu2 (N3 )2 (PPh3 )4 ]的每个分子是由 2个叠氮基团桥联的双核铜分子,铜(I)离子采取四配位的变形四面体几何构型,每个铜原子分别与 2个三苯基膦的磷原子及 2个叠氮基团的氮原子形成配位键。热重分析显示标题化合物有较高的热稳定性。