纳米催化剂Pt/C的X射线衍射线形分析

X射线衍射线形与晶体材料的微观结构密切相关.在晶粒尺寸衍射线形和微应变衍射线形可由Voigt函数近似描述的前提下,本文较详细地论述了由X射线衍射线形分析获取晶粒尺寸和位错等微观结构信息的方法.采用这种方法,对乙二醇还原法制备的Pt/C催化剂进行了X射线衍射线形分析.样品晶粒尺寸分布的对数正态均值为0.95 nm,对数正态方差为0.37.X射线衍射线形分析所得晶粒尺寸分布与透射电镜的测试结果符合较好.对样品的衍射线形积分宽度进行细致的比较,发现存在各向异性展宽现象.如果衍射线的各向异性展宽主要是由伯格斯矢量为1/2〈110〉的位错引起,可进一步计算位错密度值.结果表明,位错组态无论是螺型位错还是刃型位错,位错密度值的量级均约为1015/m2.     

重离子束治癌中深度剂量分布优化

针对兰州重离子研究装置所加速的120MeV/u ¹²C离子束,利用模拟退火优化算法进行了Bragg峰展宽的剂量优化.取相同的展宽区域(30mm),4种不同的步长(2,1,0.5,0.25mm)进行Bragg峰展宽模拟.对所得到的剂量平均值,均方差,入射口剂量,峰坪比等优化结果的参数做了比较.讨论了重离子束治癌临床上最优的Bragg峰展宽模型的选取.     

化学与化工学科研究进展

1 核化学与核材料化学 1．1 氚化学与氚工艺 利用XRD对氚化钛和钛基合金氚化物在时效过程中的晶体结构演化进行了原位连续测量，结合衍射理论对所获得结果进行了分析。研究表明，在贮存过程中其特征峰随时效时间的变化均表现出3个效应，即峰位移动、峰展宽和峰强改变。氚化钛和钛基合金氚化物在贮存过程中衰变导致的氚量减小不会引起γ→α的相变，晶格畸变均表现出各向异性的变化。     

LaNi_5-NdNi_5,LaNi_5-CeNi_5赝二元系相图和吸氢性能的研究

本文用X射线衍射和差热分析的方法测定了LaNi_5-NdNi_5,LaNi_5-CeNi_5两个赝二元系相图。用X射线衍射线宽化法测定了活化后LaNi_5-NdNi_5体系的样品晶粒尺寸的各向异性。考查了吸氢性能和第二相存在对LaNi_5吸氢性能的影响。测定和计算了两个体系中样品的点阵常数、单胞体积、原了间距吸氢前后的变化。从结构的观点,解释了LaNi_5-NdNi_5体系中活化后样品晶粒尺寸各向异性的原因。用本实验的结果,解释了RmNi_5(Rm代表混合稀土金属)的吸氢量和平台压力的差异。     

纳米MgO微晶的微观特性实验探究

通过X射线衍射分析和红外吸收特性测试,获得了MgO样品的微结构参数,发现其主特征峰位于416cm-1处;并根据衍射峰峰宽和谱线展宽公式计算出样品的平均晶粒度.     

LaNi5-NdNi5,LaNi5-CeNi5赝二元系相图和吸氢性能的研究

本文用X射线衍射和差热分析的方法测定了LaNi₅-NdNi₅,LaNi₅-CeNi₅两个赝二元系相图。用X射线衍射线宽化法测定了活化后LaNi₅-NdNi₅体系的样品晶粒尺寸的各向异性。考查了吸氢性能和第二相存在对LaNi₅吸氢性能的影响。测定和计算了两个体系中样品的点阵常数、单胞体积、原了间距吸氢前后的变化。从结构的观点,解释了LaNi₅-NdNi₅体系中活化后样品晶粒尺寸各向异性的原因。用本实验的结果,解释了RmNi₅(Rm代表混合稀土金属)的吸氢量和平台压力的差异。 关键词：     

外磁场与带轴夹角对非晶FeSiB/Cu/FeSiB三明治薄带巨磁阻抗特性的影响

采用层间胶合方法制备了淬态非晶FeSiB/Cu/FeSiB三明治薄带,研究了同尺寸单层薄带和三明治薄带的巨磁阻抗(giant magneto-impedance, GMI)随外磁场与带轴夹角β的变化特性.结果表明,FeSiB单层薄带在7.0 MHz最佳响应频率下,GMI仅约30%,外磁场与带轴夹角对单层薄带GMI几乎没有影响;三明治薄带的GMI效应则十分显著,在0.6 MHz最佳响应频率下,纵、横向GMI比分别达到272%和464%, GMI随β的增大而增强;所有β角的三明治薄带GMI曲线都出现各向异性峰,各向异性峰随β的增大而展宽.根据磁畴转动模型推导了薄带横向磁导率与各向异性场及β之间的函数关系式.结果显示,三明治薄带GMI随夹角β变化的特性与理论推算的横向磁导率变化有较好的一致性,而单层薄带则不然.该磁畴转动模型能定性解释三明治薄带GMI随外磁场方向变化特性.     

m面GaN平面内结构和光学各向异性研究

采用金属有机物化学气相淀积方法在铝酸锂LiAlO₂衬底上外延生长m面GaN薄膜.X射线衍射测量的结果表明所得薄膜具有较理想的m面晶体取向,并对其各向异性的应变进行了计算,摇摆曲线的测量发现样品存在明显的面内结构各向异性.采用偏振光致发光研究材料的面内光学各向异性,发现随着偏振角度的改变,发光峰的峰位和强度均有明显变化,并用对称性破缺导致价带子带劈裂的理论对结果进行了解释. 关键词： m面GaN 结构各向异性 偏振光致发光     

MgB2各向异性光学性质的第一性原理研究

使用密度泛函第一性原理研究了超导体MgB2单晶各向异性的光学性质.在描述光学性质的基本理论和计算方法的基础上,计算了MgB2的光电导谱、反射谱以及电子能量损失谱,并通过MgB2的各个原子分解态密度图对所得到的反射谱和损失谱的各个谱峰做了详尽地分析.从光电导谱上来看,x方向与z方向有着很大差别,而在反射谱与电子能量损失谱中,x方向与z方向的特征峰位置都是相互符合的.从光导谱来看,沿x方向的第一个带间吸收峰出现在20000 cm-1处,而沿z方向出现在40000 cm-1处.考虑到温度效应对其光学性质的影响,在计算光学矩阵元时加入Lorentz展宽δ=0.10 eV.计算结果和最近实验结果有比较好的一致,只是带间吸收谱峰位置和实验之间存在约1000cm-1(～0.124 eV)的差别.总体上该研究的计算结果从定性上和定量上都与最新各向异性光电导实验结果在误差范围内符合很好.     

尺寸分布对量子点激发态发光性质的影响

采用有效质量近似方法研究了量子点的激发态光致发光峰的展宽问题. 对尺寸不均匀分布下量子点各能级发光峰与平均尺寸量子点发光峰的能量偏差进行了计算，定性地描述了尺寸分布对量子点基态和激发态发光峰展宽的影响. 研究表明，量子点的高度、直径以及体积等不均匀分布使量子点具有不同的垂直、平面方向的量子束缚. 这两种量子限制的相互作用决定了量子点激发态发光峰的宽度相对于基态发光峰的大小. 在各种不同性质的尺寸分布下，量子点激发态发光峰的展宽有可能大于、等于或小于基态发光峰的展宽. 关键词： 量子点 尺寸分布 激发态     

Anisotropy models in precise crystallite size determination of mechanically alloyed powders

Nanocrystalline AA 4032 alloy powder was synthesized by high-energy ball milling from elemental powders for 30 h duration. XRD and TEM results reveal that the powder is cubic and nanocrystalline in nature. X-ray peak broadening analysis was used to evaluate the lattice strain and the crystallite size using the Williamson-Hall analysis with three different models viz., uniform deformation, uniform deformation stress and uniform deformation energy density. The root mean square (RMS) strain was calculated from the interplanar spacing and the strain estimated from the three models. The three models yield different strain values due to the anisotropic nature of the material. The energy density model is proposed to be the best fit model among the three as severe lattice strain is associated with ball milled powders.     

X-ray measurement of strain in Co5Ce permanent magnet powders

X-ray line broadening in powders of Co₅Ce has been measured for particle sizes from 1.5 to 40 μm. The results are consistent with isotropic strain broadening; the strain increasing as the particle size is reduced. The strain Δd/d for 1.5 μm particles was 0.026 and only instrumental broadening was present in 40 μm powders. The combination of strain and high magnetocrystalline anisotropy is advanced as an explanation of the high coercive forces observed in the alloys.     

Elastic mechanical grain interactions in polycrystalline materials; analysis by diffraction-line broadening

Abstract

Experimental investigations have revealed that the Neerfeld–Hill and Eshelby–Kröner models, for grain interactions in massive, bulk (in particular, macroscopically isotropic) polycrystals, and a recently proposed effective grain-interaction model for macroscopically anisotropic polycrystals, as thin films, provide good estimates for the macroscopic (mechanical and) X-ray elastic constants and stress factors of such polycrystalline aggregates. These models can also be used to calculate the strain variation among the diffracting crystallites, i.e. the diffraction-line broadening induced by elastic grain interactions can thus be predicted. This work provides an assessment of diffraction-line broadening induced by elastic loading of polycrystalline specimens according to the various grain-interaction models. It is shown that the variety of environment, and thus the heterogeneity of the stress–strain states experienced by each of the individual grains exhibiting the same crystallographic orientation in a real polycrystal, cannot be accounted for by traditional grain-interaction models, where all grains of the same crystallographic orientation in the specimen frame of reference are considered to experience the same stress–strain state. A significant degree of broadening which is induced by the heterogeneity of the environments of the individual crystallites is calculated on the basis of a finite element algorithm. The obtained results have vast implication for diffraction-line broadening analysis and modelling of the elastic behaviour of massive polycrystals.     

d-band broadening of noble-metal particles

For Cu particles embedded in a SiO₂ matrix, the size-dependent change in the width of the d-band has been investigated in the size region from about 35 to 160 Å in diameter by measuring the energy position of the interband-transition absorption of Cu island films in the photon-energy region from 1.5 to 6.5 eV. This position gives the energy spacing which reflects the width of the d-band. Below about 100 Å in diameter, the energy spacing increased with decreasing particle size. This increase supports the d-band broadening due to lattice contractions.     

O2 broadening of carbon disulphide 12C32S2 in the v 3 and v 3—v 1 bands

Using a tunable diode laser spectrometer, we have measured O₂ broadening coefficients of ¹²C³²S₂ for 31 lines in the v ₃ fundamental band near 6.5 μm and 12 lines in the v ₃—v ₁ band near 11.4 μm. The collisional halfwidths are obtained by fitting the spectral lines with a Voigt and a Rautian profile. The broadening coefficients of ¹²C³²S₂-O₂ are also calculated from semiclassical theory involving, in addition to electrostatic interactions, successively the atom-atom Lennard-Jones model and a simple formulation for the anisotropic dispersion forces, leading to more satisfactory results.     

LaNi_5和LaNi_(4 .7)Al_(0 .3)氢化物柱内氢氘间的排代

进行了室温附近LaNi5和LaNi4 .7Al0 .3 两种材料上气 固间氢氘的排代实验。两种材料的排代效果都较好 ,相比之下 ,LaNi5的更优。可以推测 ,在不要求得到高纯氚的情况下 ,都可以用作氚的冷卸载贮存床。初步的理论探讨揭示 ,气 固界面的化学交换反应是产生排代效应的原因 ,宏观交换规律决定排代效果。理想化的塔板理论模型对排代流出曲线的描述是有效和适用的 ,塔板高度是材料排代性能优劣的指标 ,在确定的排代条件下 ,如果塔板高度小于 1.0cm ,应该认为具有较好的排代效果。     

X-band EPR study on benzo[c]cinnoline single crystals

The benzo[c]cinnoline compound has been crystallized in ethanol solution. These crystals have been irradiated with ⁶⁰Coγ-rays at room temperature. The crystals have been investigated by an X-band electron spin resonance (ESR) spectrometer two days after irradiation. Very strong ESR peaks have been observed at the temperatures between 130 and 430 K. However, a line broadening has been observed at 130 K. Also analyses found that EPR specra are temperature-dependent and show anisotropic behaviour.     

High-resolution neutron powder diffraction study on the structure of BaPbO3

Using high-resolution time-of-flight neutron powder diffraction, the crystal structure of BaPbO₃ has been reinvestigated at room temperature and 4.2 K. By comparing different structural models, i.e. the orthorhombic Imma and the monoclinic I2/m, it is concluded that the former one describes correctly the structure of BaPbO₃, and no Imma→I2/m phase transition exists in the temperature range investigated. The apparent monoclinic distortion is likely due to the existence of twins that introduce the micro strain resulting in anisotropic line broadening of the observed profiles.     

Dislocation-based plasticity model and micro-beam Laue diffraction analysis of polycrystalline Ni foil: A forward prediction

A physically-based, rate and length-scale dependent strain gradient crystal plasticity framework was employed to simulate the polycrystalline plastic deformation at the microscopic level in a large-grained, commercially pure Ni sample. The latter was characterised in terms of the grain morphology and orientation (in the bulk) by micro-beam Laue diffraction experiments carried out on beamline B16 at Diamond Light Source. The corresponding finite element model was developed using a grain-based mesh with the specific grain orientation assignment appropriate for the sample considered. Sample stretching to 2% plastic strain was simulated, and a post-processor was developed to extract the information about the local lattice misorientation (curvature), enabling forward-prediction of the Laue diffraction patterns. The ‘streaking’ phenomenon of the Laue spots (anisotropic broadening of two-dimensional (2D) diffraction peaks observed on the 2D detector) was correctly captured by the simulation, as constructed by direct superposition of reflections from different integration points within the diffraction gauge volume. Good agreement was found between the images collected from experiments and simulation patterns at various positions in the sample.     

Unconventional anisotropic superexchange in alpha'-NaV2O5

The strong line broadening observed in electron spin resonance on NaV2O5 is found to originate from an unusual type of the symmetric anisotropic exchange interaction with simultaneous spin-orbit coupling on both sites. The microscopically derived anisotropic exchange constant is almost 2 orders of magnitude larger than the one obtained from conventional estimations. Based on this result we systematically evaluate the anisotropy of the ESR linewidth in terms of the symmetric anisotropic exchange only, and we find microscopic evidence for precursor effects of the charge ordering already below 150 K.