CeRu_2和Ce_(15)Ru_(85)合金的X射线衍射与X射线吸收光谱研究

熔炼制备CeRu_2锭块和Ce_(15)Ru_(85)合金,利用高速溅射法制备非晶Ce_(15)Ru_(85)化合物样品.X射线衍射实验结果表明样品Ce_(15)Ru_(85)处非晶态,CeRu_2为Fd3m空间群MgCu_2型(C15)结构.通过X射线衍射获得多晶CeRu_2的晶格常数和原子间距.通过X射线吸收精细结构测量获得Ce K边和Ru K边X射线吸收光谱.通过对吸收光谱分析获得多晶CeRu_2和非晶Ce_(15)Ru_(85)的吸收原子Ce和Ru原子的周边原子配位情况.     

In掺杂ZnO薄膜的制备及结构特性研究

通过射频反应共溅射法在硅衬底上制备了不同In掺杂量的ZnO薄膜,表征了薄膜的结构和表面形貌,研究了In掺杂量对ZnO薄膜的结构特性的影响.掠角X射线衍射分析结果表明制备的样品为ZnO薄膜,θ-2θ X射线衍射分析结果表明样品具有小的应力和C轴择优取向;原子力显微镜测试结果表明样品的颗粒大小和应力同其(002)衍射峰强度有关.薄膜具有较低的电阻率(10-1～100Ω穋m).当In掺杂量为3%时,样品的(002)衍射峰强度最高、压应力较小(7.3×108 N/m2).     

用X射线衍射法测定聚氨酯的结晶度

本文用X射线衍射法测定聚氨酯的结晶度,采用Farrow几何法对散射曲线进行分峰并对分峰法作了改进,用Hermans和Weidinger归一化法计算结晶度.归一化法摆脱了X射线衍射分析中强度因子的繁琐数学运算.实验结果表明,聚氨酯结晶度随着硬段链值的增加而增加.     

Fe系非晶合金的微观结构特征研究

用差示扫描量热法（DSC），研究了Fe基非晶合金在不同的升温速率（5K／min、10K／min、20K／min、40K／min）下的DSC曲线，通过观察其不同的差热曲线，得到晶化放热峰和晶化吸热峰的位置，同时阐述了X射线衍射强度与径向分布函数（RDF）之间的关系、衍射强度的实验测定，并且结合计算非晶态合金径向分布函数的基本原理，计算了Fe基非晶合金的RDF。计算结果表明，在非晶态材料中随着与选作原点的原子间距离的增加，相关性就迅速减弱，在相距几个原子间距的原子之间就显不出相关作用，其相对位置接近完全无序。从而，由实验结果计算获得Fe系非晶合金的微观结构参数：最近邻原子间距R1=2．63712，次近邻原子间距R3=4．94952，配位数CN=12．83063。     

微波布拉格衍射实验中模拟晶体位置选取的讨论

利用迈克尔逊干涉实验测定了微波波长,通过改变模拟的晶体位置,测量模拟晶体(110)面入射角与衍射强度变化关系,探讨满足布拉格定律的条件.当模拟晶体的位置位于微波光学综合实验仪的正中心时,较好地满足了布拉格定律;模拟晶体的位置靠前,满足布拉格衍射峰右移,衍射角增大.相反,模拟晶体的位置靠后,满足布拉格衍射峰左移,衍射角变小.与实际晶体粉末X射线衍射实验比较,在θ-2θ扫描模式中,样品量太少,样品凹陷,衍射角变小,衍射峰左移;同样,样品量太多,样品凸出,衍射角变大,衍射峰右移.两个实验具有相似的性质,但微波布拉格衍射实验直观形象,便于学生对X射线衍射实验的理解.     

高岭石结构有序度的X射线衍射研究

本文对采自苏州阳山、湖南界牌的13个高岭石样品进行了系统的X射线粉晶衍射研究,得出了一个高岭石结构有序-无序系列。分析发现X射线衍射图中衍射峰的强度变化和分辨程度反映了高岭石结构有序的高低,认为欣克利指数即[I(1(?)0)+I(11(?))]/I′(1(?)0)~(1))越大,I(020)/I(1(?)0)值越小,19°～33°,34°～40°(2θ)区域内衍射峰分辨越好,高岭石结构有序度越高。     

快速凝固Ti—Ni形状记忆合金中马氏体结构

利用单辊熔体旋转法制备了近等原子比的Ti-Ni形状记忆合金,分析了快速凝固对合金相变点的影响,利用XD－5A型X－射线衍射仪测定以及相变产物马氏体的结构。快速凝固差热法可使Ti-Ni形状记忆合金中马氏体相变温度降低,同时R相变与马氏体分离。     

Na2H4[Fe4Cl2(H2O)8(β-SeW9O33)2]·22H2O的合成及表征

用水热合成法成功地合成了以硒为杂原子、以过渡金属铁为取代原子的新型三元杂多金属氧酸盐.给出了反应的Ph值和最佳物料比.通过元素分析、红外光谱、紫外光谱、差热分析等方法对产物进行了表征,用X射线单晶衍射法测定了Na2H4[Fe4Cl2(H2O)8(β-SeW9O33)2]·22H2O的晶体结构.该晶体属于单斜晶系,C2/m空间群,a=20.307(8(A),b=15.408(6)(A),c=16.379(7)(A),β=95.061(7)°,V=5105(4)(A)3,Z=2.最终偏差因子R=0.072.     

高温下Fe_73Cu_1.5Nd_3Si_13.5B_9非晶合金结构演化的原位X射线研究

利用原位X射线衍射测量结构参数方法,研究了Fe_73Cu_1.5Nd_3-Si1_3.5B_9非晶合金热力学结构弛豫.通过Fourier变换得到不同温度的径向分布函数、近邻原子间距等原子构型的结构信息.研究结果表明,发生热力学结构弛豫时,大块金属玻璃的非晶结构保持稳定,但温度改变该非晶短程有序的次近邻局域原子构型.     

低温下超导材料的X射线衍射图形的初步分析

实验 实验在转靶X射线衍射仪上进行。使用铜靶,连续扫描及定点扫描的条件为V=40kV,I=100mA。先做室温衍射谱,然后在-195℃做一次扫描,样品经十几小时恢复至室温,再做一次衍射谱。 结果与分析 由低温恢复到室温后的谱线在45°(2θ)附近的峰位变化明显。低温时谱线的峰位移向高角,在2θ=44.60°处的一个峰,强度比降为室温的28％,在X射线     

The first-principles study on the doping effect of Re in Ni3A1

Using first-principles density function for molecules method (DMol) and discrete variational method (DVM) based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong A1 site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

Mg86.33Ni12.67Y1非晶合金的制备及其低温弛豫行为

采用单辊快速凝固技术,以4种冷却速度制备Mg86.33Ni12.67Y1非晶合金,并在Tg以下进行低温退火.利用X射线衍射(XRD)、差热分析(DTA)及扫描电镜(SEM)研究该合金的非晶形成能力、热稳定性及低温弛豫过程中的结构特征.结果表明,该非晶合金的过冷液相区宽度△Tx和约化玻璃转变温度Trg最大值分别为41.05 K和0.517 1,且随冷却速度的提高,△Tx表现出增大趋势,说明其非晶形成能力和热稳定性逐渐提高;低温退火时随退火温度逐渐升高,其非晶漫散射峰最大强度所对应的20值逐渐增大,表明原子的邻间距逐渐减小,非晶内部发生结构弛豫,导致拓扑结构不稳定性降低.     

硅掺杂量对柯石英形成条件的影响硅掺杂量对柯石英形成条件的影响

以不同质量比的α\|石英和硅混合粉体作为初始原料, 利用高能机械球磨和高压高温处理相结合的方法, 考察硅元素含量对柯石英形成条件的影响. 用X射线衍射(XRD)和Raman谱表征实验产物. 结果表明, 在高压高温密封条件下, α\|石英晶粒表面的Si与氧原子的吸引力较强, 阻碍了近邻原子位移, 从而制约了从六方α\|石英到单斜柯石英的马氏体型同质异构变化.     

The first-principles study on the doping effect of Re in Ni3Al

Using first-principles density function for molecules method （DMol） and discrete variational method （DVM） based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

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.     

金刚石单空位的分子动力学模拟

用分子动力学方法模拟了金刚石中单空位的最近邻原子和次近邻原子的弛豫过程,计算所用的碳原子间相互作用势为Tersoff多体经验势.结果表明,单空位的最近邻原子是向外弛豫的,平均弛豫幅度约为2×10     

Atomic model of liquid pure Fe

Using a θ-θ X-ray diffractometer, the liquid structure of pure Fe was investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.     

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.