Pre-peak on the structure factor of liquid hypoeutectic Al-Fe alloy

Using a θ-θ X ray diffractometer the structure of liquid hypoeutectic Al Fe alloy at 675℃ and its change with different thermal histories are investigated . Liquid Al is used as a reference system. It is found that a pre peak appears on the small angle part of the structure factor of the nonsuperheated hypoeutectic Al Fe alloy, but disappears after superheating whereas the structure factors of liquid Al hardly change with the different thermal histories, and no pre peak can be observed on them. The appearance of a pre peak is a mark of the intermediate range order (IRO). The pre peak is taken as the correlation between Fe atoms on the IRO length scale. Assume that the crystalline structure is the first order approximation of the liquid structure. A model structure is constructed. The basic unit is a cube formed by 8 Al atoms on its corner and one Fe atom occupying its center. The translation of such a unit along its fourbody diagonals by the length of a diagonal can meet the requirement of the Fe_Fe distance and gives a DO 3 like structure. If the vacancy among the units is filled with fcc like Al cells, the composition of the entity is about Al 7Fe, close to that of the metastable phase Al 6Fe from rapid solidification. It is speculated that there are Al 6Fe like clusters in the liquid hypoeutectic Al Fe alloy.     

Influence of nickel and copper on liquid structure of CuAlNi shape memory alloys

Liquid structure of molten pure Cu, Cu-12Al, Cu-12Al-4Ni (mass fraction, %) alloys has been investigated using the X-ray diffraction method. It is found that the main peak of the structure factor of pure Cu is symmetrical. In the front of main peak, the curve takes on a shape of parabola, whereas a distinct pre-peak has been found around a scattering vector magnitude of 18.5 nm^?1 in the structure factor of the liquid Cu-12Al alloy. This pre-peak increases its intensity with the addition of Ni in the liquid Cu-12Al-4Ni alloy. The appearance of a pre-peak is a mark of the mediate-range order. Based on Daken-Gurry theory and according to mutual interaction between unlike atoms, the analysis of correlation between different composition and liquid structure was done: the strong interaction exists between Cu and Ni, so Cu-Al can form strong chemical bond which causes compound-forming behavior. Therefore, the medium-range size clusters can form in melt. The presence of the pre-peak corresponds to these clusters. The addition of Ni can strengthen the interaction between unlike atoms and increase the sizes of clusters, thus result in the height of pre-peak increasing.     

Influence of nickel and copper on liquid structure of CuAINi shape memory alloys

Liquid structure of molten pure Cu, Cu-12Al, Cu-12Al-4Ni (mass fraction, %) alloys has been investigated using the X-ray diffraction method. It is found that the main peak of the structure factor of pure Cu is symmetrical. In the front of main peak, the curve takes on a shape of parabola, whereas a distinct pre-peak has been found around a scattering vector magnitude of 18.5 nm^-1 in the structure factor of the liquid Cu-12Al alloy. This pre-peak increases its intensity with the addition of Ni in the liquid Cu-12Al-4Ni alloy. The appearance of a pre-peak is a mark of the mediate-range order. Based on Daken-Gurry theory and according to mutual interaction between unlike atoms, the analysis of correlation between different composition and liquid structure was done: the strong interaction exists between Cu and Ni, so Cu-Al can form strong chemical bond which causes compound-forming behavior. Therefore, the medium-range size clusters can form in melt. The presence of the pre-peak corresponds to these clusters. The addition of Ni can strengthen the interaction between unlike atoms and increase the sizes of clusters, thus result in the height of pre-peak increasing.     

Understanding atomic-scale phase separation of liquid Fe-Cu alloy

Using liquid Fe 60 Cu 40 alloy as a model, the structure of liquid Fe-Cu alloy systems is investigated in the temperature range 1200 2200 K, covering a large metastable undercooled regime, to understand the phase separation of liquid Fe-Cu alloys on the atomic scale. The total pair distribution functions (PDFs) indicate that liquid Fe 60 Cu 40 alloy is ordered in the short range and disordered in the long range. If the atom types are ignored, the total atom number densities and PDFs demonstrate that the atoms are distributed homogenously in the liquid alloy. However, the segregation of Fe and Cu atoms is very obvious with decreasing temperature. The partial PDFs and coordination numbers show that the Cu and Fe atoms are not apt to get together on the atomic scale at low temperatures; this will lead to large fluctuations and phase separation in liquid Fe-Cu alloy.     

伴金黄铁矿（Pyrite）结构的研究

应用多晶X射线衍射和Rietveld拟合和修正测定了含金与无金两类共20个黄铁矿样的精细结构。它们属于空间群T_h~6-Pa3。两类样品的晶胞参数无明显差别,平均值分别为a_0=5.4154(?)和a_0=5.4156(?),而硫原子坐标参数显著不等,含金的(?)_s=0.3849,无金的(?)_s=0.3868。依上述参数计算Fe-S和S-S键长,进而应用键价法算出结构中Fe离子的电价。结果说明含金的黄铁矿中Fe-S键短于五金的,而S-S键则相反;Fe离子价不相等,前者高于后者;大部分矿样中,Fe离子占有率小于1.000。在黄铁矿中容纳着上述离子变价和缺位等非完整性。因此就精细结构而言黄铁矿是一个具有不同程度非完整结构的系列。 含金矿样中Fe离子高于正二价的事实说明,当金以Au~(3+)(Au~+)迁移至含有Fe~(2+)和S_2~(2-)的热液体系中,Fe~(2+)部分地被氧化成Fe~(3+),而Au~(3+)(Au~+)被还原为Au与FeS_2共沉淀下来分散在黄铁矿晶格之外。     

The influence of clusters in the melt of Fe80Si10B10 alloy on the subsequent glass-formation

The structure of Fe80Si10B10 alloy melt was investigated by ab initio molecular dynamic simulation from the local atomic environments. It presents that Fe80Si10B10 alloy can be considered as the combination of B-centered prism-like clusters and bcc-like Fe-Si solid solution. The poor glass-forming ability of the alloy has been investigated and can be attributed to the bcc-like environment around Si atoms and the relative high content of pure Fe clusters.     

PdFe(110)电子结构及电催化性能的理论研究

利用密度泛函理论(DFT)的平面波赝势方法计算了不同注入电荷和掺杂Fe原子比例的PdxFey(110)表面原子结构和电子结构特性。结果表明,Fe原子比例对表面褶皱s影响较小,注入电荷数量对表面褶皱s影响很大;Fe原子掺杂使Pd的4d10轨道电子向低能级轨道移动,增加了d空穴。布居分析表明电极的表层电荷分布比金属态表面增多;Fe掺杂的表层电荷分布比不掺杂电极表面增多。电子结构分析表明,电极表面的s、p、d轨道电子和总电子均比金属态表面减少;Fe掺杂后,Pd和Fe的表面原子趋向于杂化构型,Pd表层原子向Fe表层原子发生电子转移,增加表面反应活性,有利于电催化反应。     

α相铁钒无序固溶体的经验电子理论

本文应用经验电子理论,对α相铁钒无序固溶体进行了分析,给出了铁钒系统在实空间的价电子结构分布、饱和磁化强度和铁、钒原子磁矩的理论估计值,得值与中子衍射测量结果一致,并讨论了温度对铁原子杂化状态和价电子结构的影响。     

Zr53Cu18.7Ni12Al16.3过冷熔体的原子结构以及动力学性质的研究

本文采用第一性原理分子动力学方法,模拟了Zr53Cu18.7Ni12Al16.3过冷液体的原子结构,以及其对动力学性质的影响.通过对Al原子周围的偏对分布函数的分析,发现该过冷液体的原子结构可用以Al原子为中心的团簇来表征.这种局域结构稳定程度的空间不均匀性,导致了过冷液体的动力学在空间分布上的不均匀性,即出现速度较慢的原子.这种慢原子的出现,使得该过冷液体在过冷相区内发生动力学迟缓,从而抑制了晶化.     

原子尺寸差效应对Au的势能曲面及玻璃形成能力的影响

运用分子动力学模拟方法,采用镶嵌原子势,研究了金属Au和AuAu′（Au为正常尺寸的金原子,Au′为半径尺寸变大10%的金原子,两者的原子比例为3：1）在发生玻璃转变过程中的势能曲面,探讨了原子尺寸差效应对势能曲面的影响.我们发现增加原子尺寸差会导致Au的势能曲面发生显著的变化：它使高-低温的内在势能差变大;导致每个温度下内在能量分布变宽,势能曲面变得粗糙;使得体系的海森矩阵特征值分布曲线的峰值变矮,势能曲面上的结构重排方向更少,重排几率更小;导致过冷液态区的流变激活能随温度降低增加更快.以上原子尺寸差效应导致的势能曲面的所有的变化,都有利于提高非晶的形成能力.     

Pressure-induced crystallization of a spin liquid

Liquids are expected to crystallize at low temperature. The only exception is helium, which can remain liquid at 0 K, owing to quantum fluctuations. Similarly, the atomic magnetic moments (spins) in a magnet are expected to order at a temperature scale set by the Curie-Weiss temperature theta(CW) (ref. 3). Geometrically frustrated magnets represent an exception. In these systems, the pairwise spin interactions cannot be simultaneously minimized because of the lattice symmetry. This can stabilize a liquid-like state of short-range-ordered fluctuating moments well below theta(CW) (refs 5-7). Here we use neutron scattering to observe the spin liquid state in a geometrically frustrated system, Tb(2)Ti(2)O(7), under conditions of high pressure (approximately 9 GPa) and low temperature (approximately 1 K). This compound is a three-dimensional magnet with theta(CW) = -19 K, where the negative value indicates antiferromagnetic interactions. At ambient pressure Tb(2)Ti(2)O(7) remains in a spin liquid state down to at least 70 mK (ref. 8). But we find that, under high pressure, the spins start to order or 'crystallize' below 2.1 K, with antiferromagnetic order coexisting with liquid-like fluctuations. These results indicate that a spin liquid/solid mixture can be induced by pressure in geometrically frustrated systems.     

铁纳米颗粒的脉冲激光气相蒸发-液相合成研究

采用激光气相蒸发-液相收集新方法合成纳米Fe颗粒,主要利用扫描电镜、透射电镜和振动样品磁强计等分析方法对纳米颗粒的形貌、大小、磁性及合成机理进行了分析.结果表明:以45#钢为靶材、20%乙二醇+80%乙醇为液相收集体系和N2为载气,在激光能量密度为42 J/mm2、脉宽3 ms、频率10 Hz和N2流量为0.5 L/min的条件下,成功制备出了Fe纳米颗粒;颗粒呈球形且呈链状连接趋势,主要粒径在20~30nm之间;纳米铁颗粒矫顽力为523 Oe,饱和磁化强度为45 emu/g;脉冲激光诱导45#钢靶材产生含Fe成分的等离子体,在气相中均匀成核,并发生一定程度的长大,然后在载气N2的带动下进入液...     

铁、钒助剂对催化剂CuO／Al2O3上CO2＋H2合成甲醇影响的XPS研究

采用XPS方法研究了Fe,V助剂的加入对CuO/Al2O3催化剂的表面结构及其对合成甲醇活性的影响,结果表明,Fe,V助剂的加入能增大室温下被氧化的铜物种的表面浓度,从而提高催化剂的低温活性,Cu,Fe,V原子的表面浓度都低于体相浓度,存在向体相扩散的趋势,Fe,V在载体上浸渍的先后顺序不能确定其表面原子浓度的大小,与Cu相比,Fe和V在表面有一定程度的富集,它们还导致表面铝酸盐物种的生成。     

核壳结构Fe3O4@C粒子在UV-Fenton氧化去除VOCs过程中的吸附-催化作用

采用一步水热法制备核壳结构Fe3O4@C微米粒子,通过比表面积及孔径分析仪、X射线衍射仪、透射电子显微镜、傅里叶变换红外光谱仪等对粒子结构和形貌进行表征,并研究了粒子作为非均相催化剂在UV-Fenton氧化去除挥发性有机物(VOCs)中的作用机制.结果表明,核壳结构Fe3O4@C粒子由于包覆了孔隙状碳层而具有较强的吸附能力,可显著增加VOCs气体分子与Fenton试剂的接触几率,有助于提高VOCs的去除效率.通过计算反应速率常数及协同因子,证实在核壳结构Fe3O4@C粒子去除VOCs的过程中存在吸附-催化氧化协同作用.     

复合催化剂Fe/ZnO-TiO_2的制备及其光催化活性

采用柠檬酸溶胶自燃烧法制备粒径为12～48 nm的复合催化剂Fe/ZnO-TiO2及纯TiO2粉体.用XRD、TEM对其进行表征,研究Fe3 、Zn2 的加入、柠檬酸的加入量、燃烧合成温度对粉体组成、结构的影响.以甲基橙为模型污染物,测试其光催化活性.结果表明,锐钛矿型向金红石型转变的临界温度为500～600 ℃.当Ti(OBu)4与柠檬酸的摩尔比为9∶12,合成温度为550 ℃时,复合催化剂的主晶相为金红石型TiO2,并有少量锐钛矿相和ZnTiO3,其光催化降解甲基橙效率最高,可达95%以上.     

β-FeSi2热电材料的机械合金化-热处理制备

采用机械合金化和热处理工艺成功制备了β-FeSi2样品,用X射线衍射（XRD）和扫描电子显微镜（SEM）对样品的结构与形貌进行分析,探讨球磨时间和热处理工艺对合金化过程的影响.结果显示,在球磨过程中,钢球把Fe粉挤压成块状粉体,把脆性的Si粉破碎成细小的颗粒状.随着球磨时间的增加,Fe粉和Si粉形成片层状结构,然后Fe和Si通过原子扩散实现合金化.为了缩短退火时间并促进β-FeSi2的形成,可以加入少量的Cu.当Fe与Si的原子比为1∶3,Cu的质量分数为3％时,在800℃退火120h可以得到较为纯净的金属间化合物β-FeSi2.     

激光感生荧光法测量金属原子蒸气横向速度分布

了解原子蒸气的密度、速度和温度分布对提高原子法激光分离同位素 (AVL IS)的分离效率起着重要作用。该实验采用激光感生荧光法和高灵敏度的线阵 CCD测量了线源蒸发钆金属原子蒸气的横向速度分布。通过实验证实了在线源蒸发的情况下 ,原子蒸气横向平均速度随横轴线性增加 ,横向速度分布近似服从 Maxwell分布。离蒸发对称面越远横向速度分布的半宽度越大 ,这表明离蒸发对称面越远原子热运动越激烈。而原子束横向平均速度随电子枪加热功率增加而增加 ,并且趋向于一饱和值。这是由于原子束平均速度取决于蒸发表面的温度 ,而液面温度随电子枪功率增加是有限的。     

钢铁表面Cu—Sn—P／Ni—Sn—P合金复合镀层的结构和性能

钢铁表面浸镀Cu-Sn-P合金，得到金黄色仿金镀层．在金黄色镀层上化学镀法Ni—Sn—P合金，形成Cu-Sn-P／Ni-Sn-P合金复合镀层，确定了镀液的最佳组成和工艺，用盐水浸泡测定复合镀层的防腐蚀性，用SEM，XPS和AES谱分析镀层的表面形貌、组成、结构和性能．结果表明，合金复合镀层使钢铁耐腐蚀性得以改善，Cu—Sn—P镀层可表示为Cu—Sn—P／CuxOy／SnxOy；Ni—Sn—P镀层可表示为Ni—Sn—P／NixOy／SnxOy，各元素的相对原子百分浓度分别为Ni52．2％，O6．9％，Sn18．7％，P12．9％，Fe9．3％．     

准化学平衡条件下温度对烧结液相生成的影响

对Fe2O3-SiO2-CaO—Al2O3-MgO五元体系在准化学平衡条件的液相生成过程进行了研究。采用光学显微镜、X—Ray和SEM,对不同温度下体系液相生成量及成分进行了分析。结果表明：温度越高液相生成量越多,液相成分随温度的增加发生改变,温度对镁元素的微观分布影响较小,M如在赤铁矿为主要原料的烧结体系中会与Fe2O3结合生成MgO·Fe2O3矿物;随着温度的升高SFCA中的Fe2O3含量升高,液相量增加;Al2O3含量升高,利于交织结构的铁酸钙（FC）的形成,可提高烧结矿强度。     

西沙海域海水中溶解态重金属的含量及其影响因子

对采自西沙海域海水中溶解态重金属Ni,Cu,Hg,Zn,Cr,Mn,Fe,Cd,Pb和Co的含量进行了测定,结果表明除了Pb,Ni外,该区域其他重金属的含量都在国家一类海水的标准范围内,但是该区域海水仍然具有近岸海水的特性.运用多元统计法探讨了重金属间的相关性,由因子分析法提出了控制西沙海域重金属含量分布的4个主因子:盐度,大气沉降,上升流和天然地球化学来源.