晶体结构的X射线粉末衍射法测定

晶体结构是了解固体材料性质的重要基础。广泛应用的测定晶体结构的有效方法是Ｘ射线单昌结构分析。然而许多固态材料不可能获得满足单昌结构分析所需要的尺寸和质量，在这种情况下，实质上有关结构的信息来自粉末衍射数据。文章综述了根据粉衍射数据，应用单昌结构分析方法测定晶体结构的进展，同时着重讨论了粉末衍射重叠峰的分离方法。     

择优取向对X射线衍射积分强度的影响

概要地介绍了X射线衍射原理及积分强度公式,探讨了多晶粉末样品的择优取向现象,分析了择优取向对X射线衍射积分强度的影响,并提出了较正的方法。     

X射线粉末衍射的新起点——Rietveld全谱拟合

Ｒｉｅｔｖｅｌｄ全谱拟合法及高分辨Ｘ射线粉末衍射实验方法的出现与发展，使Ｘ射线粉末衍射进入了一个新阶段，不但提高了分析结果的质量，并且使从头晶体结构测定成为可能。本文扼要介绍了Ｒｉｅｔｖｅｌｄ全谱拟合法的理论；高分辨高准确的粉末衍射装置，从头晶体结构测定方法及多晶材料结构表征的全谱拟合法（包括作物相定性分析、物相定量分析、晶粒大小及点阵畸变的测定等）     

Ni在非晶Si中扩散机制的原位X射线衍射研究

通过对非晶Ni和Si多层组分调制膜(ML)中Ni和Si互扩散规律的原位X射线衍射法研究,考察了金属Ni在非晶Si(a-Si)中的扩散现象。得到了较低温度下Ni在非晶Si中扩散系数及规律,并且提出了Ni在a-Si中受非平衡缺陷延迟的间隙扩散机制。这个扩散模型较好地解释了Ni在a-Si中的扩散。关键词：     

研究固体微结构的X射线粉末衍射全谱图拟合方法

Ｘ射线粉末衍射全谱图拟合的Ｒｉｅｔｖｅｌｄ方法是一种有效的晶体结构和微结构的分析方法。本文介绍了Ｘ射线粉末衍射全谱图拟合的Ｒｉｅｔｖｅｌｄ方法的基本原理，综述了该方法中的线形分析、校正及其在晶体结构分析、微结构分析、相定量分析和衍射图谱指标化等方面应用的最新进展。文章最后介绍了在实验方案选取方面的新概念     

晶粒尺寸和应变的X射线粉末衍射法测定

文章介绍了根据X射线粉末衍射线形测定试样晶粒度和点阵畸变（应变）的主要方法,并以Co3O4纳米材料晶粒度和应变的测量为例加以说明.通过与扫描电镜观察的统计结果进行比较,分析了各种方法计算晶粒尺寸的可靠性和适用性.     

晶粒尺寸和应变的X射线粉末衍射法测定

文章介绍了根据X射线粉末衍射线形测定试样品粒度和点阵畸变(应变)的主要方法,并以Co<,3>O<,4>纳米材料晶粒度和应变的测量为例加以说明.通过与扫描电镜观察的统计结果进行比较,分析了各种方法计算晶粒尺寸的可靠性和适用性.     

X射线衍射进展简介

100年前,劳厄等证明X射线对硫酸铜晶体具有衍射能力,揭开了X射线衍射分析晶体结构的序幕.100年的发展,X射线衍射已经成为自然科学乃至医学、考古、历史学等众多学科发展的必备技术.文章介绍了X射线衍射现象的发现历史,X射线运动学和动力学理论的发展概况,并举例说明了X射线衍射在粉末多晶体、单晶体和人工功能晶体以及人工薄膜材料中的具体应用情况,最后简要展望了X射线衍射技术的发展前景.     

锐钛矿金红石的高温原位X射线衍射研究

对TiO₂粉末进行了空气和真空条件下从室温到1200℃的加热原位X射线衍射实验, 得到了空气和真空条件下微米级锐钛矿颗粒转变为金红石的起始温度分别为850℃ 和855℃; 分别修正了空气条件下锐钛矿在(27–850℃)范围和金红石在(900–1200℃) 范围内的晶胞参数和真空条件下锐钛矿在(27–850℃)范围和金红石在(950–1200℃) 范围的晶胞参数, 从而得到了晶胞参数随温度变化的关系, 得到了锐钛矿和金红石在空气中和真空中的热膨胀系数, 并总结了热膨胀系数随温度变化的规律. 室温下锐钛矿在空气条件下的热膨胀系数为 α_a=4.55063×10^-6/℃, α_c=7.7543×10^-6/℃, β=16.85836×10^-6/℃; 真空下为 α_a=4.69429×10^-6/℃, α_c=9.02850×10^-6/℃, β=18.69688×10^-6/℃. 室温下, 金红石在空气条件下的热膨胀系数为 α_a=6.81243×10^-6/℃, α_c=8.71644×10^-6/℃, β=22.22178×10^-6/℃; 真空条件下为 α_a=6.05834×10^-6/℃, α_c= 8.39280×10^-6/℃, β=20.52362×10^-6/℃.关键词：2')\" href=\"#\">TiO₂原位X射线衍射相转变热膨胀     

高压下的同步辐射X射线衍射研究

本文概要介绍了利用同步辐射Ｘ射线光源进行高压Ｘ射线衍射研究的现状及某些发展趋势．对金刚石压砧作为高压ｘ射线衍射的主要研究工具也作了介绍．本文还介绍了作者近年来在国外参加的百万大气压下的ｘ射线衍射研究中所取得的新进展．     

Effect of Co-doping content on hydrothermal derived ZnO array films

Cobalt doped ZnO films are synthesised using a hydrothermal process. The effect of Co²⁺ concentration on morphology, phase composition, crystallisation and spectroscopic characteristics of ZnO films is investigated. The results indicate that both the structure and morphology of the ZnO films evolve with the concentration of cobalt ions incorporated into the lattice. In the presence of a small amount of Co²⁺ ions, films are formed that comprise hexagonal ZnO nanorods, oriented with the c-axis perpendicular to the substrate. With increasing amount of Co²⁺, cracks in the ZnO nanorods can be observed and growth in the [0 0 1] direction is significantly inhibited. When the Co²⁺ concentration exceeds 0.010 M, ZnO rods with the typical hexagonal structure are no longer observed and instead, ZnO films comprising close-packed grains with an irregular polygonal structure are formed. The epitaxial growth of ZnO films is nearly completely inhibited when the concentration of Co²⁺ is increased above 0.050 M. This behaviour can be explained by the selective adsorption of the organic substances in the solution onto the (0 0 1) ZnO crystal face, thus inhibiting growth in the [0 0 1] direction and disrupting the crystallisation of ZnO films. Increasing the Co content deteriorates the crystallisation of ZnO rods and increases tensile stresses present in the ZnO films.     

高能等离子体入射对磁场膨胀影响的模拟研究（已撤稿）

采用三维模型,使用混合网格质点法对等离子体入射偶极子磁场产生的磁场膨胀进行数值模拟.在模拟中考虑了高能等离子体注入两种不同类型磁场的情况：等离子体注入没有背景磁场的偶极子磁场和等离子体注入有背景磁场的偶极子磁场.研究表明背景磁场的存在不仅改变了粒子的分布,还改变了磁场膨胀的程度.还研究了注入的高能等离子体的速度对磁场膨胀的影响,结果表明入射的高能等离子体速度越大,磁场膨胀的程度就越大.对于低的入射速度,入射粒子在偶极子磁场中的回旋半径与偶极子磁场的特征长度相比较小,粒子被磁场束缚,对偶极子磁场的影响可以忽关键词：网格质点法磁场膨胀偶极子磁场     

Analysis of strain relaxation process in GaInN/GaN heterostructure by in situ X‐ray diffraction monitoring during metalorganic vapor‐phase epitaxial growth

Strain relaxation in a GaInN/GaN heterostructure is analyzed by combining in situ X‐ray diffraction (XRD) monitoring and ex situ observations. Two different characteristic thicknesses of GaInN films are defined by the evolution of in situ XRD from the full width at half‐maximum of symmetric (0002) diffraction as a function of GaInN thickness. This in situ XRD measurement enables to clearly observe the critical thicknesses corresponding to strain relaxation in the GaInN/GaN heterostructure caused by the formation of surface pits with bent threading dislocations and the generation of misfit dislocations on GaInN during growth. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The preferential growth of pyrite films prepared by thermal sulfuration of Fe2O3 films

Pyrite thin films were prepared by the sol-gel dip coating process and sulfuration treatment. The evolution of crystal orientation for the pyrite films was investigated as a function of sulfuration temperature. And the effect of crystal orientation on the electrical and optical properties was studied. It was found that films show (1 1 1) preferred orientation after sulfurized at low temperature. However, the (2 0 0) and (3 1 1) mixed preferred orientations were observed when pyrite films were sulfurized at higher temperature. Experimental results also indicate that the carrier concentration is high when the films show (1 1 1) preferred orientation. And the optical absorption coefficient is also large when the films grow with (1 1 1) preferred orientation. It is speculated that surface free energy could play a more important role in determination of preferred orientation when films were sulfurized at low temperature. However, the strain energy plays a more important role in determination of preferred orientation when films were sulfurized at higher temperature.     

Crystal growth of high magnetostrictive polycrystalline Fe81Ga19 alloys

High magnetostrictive Fe₈₁Ga₁₉ alloy was prepared by induction heating zone melting method. The microstructure, solute partition behaviour, orientation evolution and magnetostriction are investigated. During the crystal growth process, the initial small grains gradually grow into large columnar crystals, and the solid-liquid interface shows slightly concave morphology. The equilibrium solute partition coefficient (k₀), effective solute partition coefficient (k_e) and solution diffusion coefficient (D) are calculated to be 0.74, 0.76 and 1.04×10⁻⁹ m²/s, respectively. In the steady growth stage, the composition distribution of the FeGa rod is uniform with average level about 18.50 at% Ga, which is close to the nominal composition. The deviation of the 〈001〉 orientation from the axial direction evolves from about 8° to 3° along the growth direction, and the corresponding magnetostriction increases from the initial 180 ppm to the final 305 ppm.     

In situ observation of pressure-induced electrical resistance changes in zirconium: pressure calibration points for the large volume press at 8 and 35 GPa

Simultaneous in situ pressure–resistance measurements were carried out up to 40 GPa using a multianvil apparatus with synchrotron-based X-ray diffraction (XRD) measurements. Pressure-induced electrical resistance changes in zirconium were measured at ambient temperatures and two discontinuities were observed around the α–ω and ω–β structural phase transitions. The transition pressures were strictly determined from simultaneous measurements of the electrical resistance and in situ XRD as 7.96±0.16 and 34.5±0.3 GPa, respectively, using an equation of state for gold as the pressure scale. The precisely determined transition pressures are available for room temperature pressure calibration points for large volume presses installed at offline laboratories.     

晶粒尺寸对气相沉积薄膜磁取向生长的影响研究

为了研究强磁场下薄膜取向生长规律,采用真空蒸发气相沉积法分别制备了不同磁场方向生长的Zn和Bi薄膜.XRD结果发现磁化率差异较小的Zn薄膜在4T时产生了明显的取向生长,而磁化率差异较大的Bi薄膜在5T磁场强度还没有发生取向生长.SEM结果显示Zn薄膜和Bi薄膜晶粒尺寸上有明显的差别,利用Zn薄膜在4T磁场下的取向建立晶粒尺寸和取向生长的对应关系,提出薄膜发生取向时晶粒的磁化能须大于热能kT的420倍.薄膜是否发生取向生长取决于三个因素:薄膜单个晶粒的大小V,材料不同晶向的磁化率差异Δ关键词：强磁场磁取向薄膜生长材料电磁加工     

用于YBCO高温超导涂层的立方织构铜基带制备

Cu是制备双轴织构YBCO高温超导涂层的优良基带材料之一,立方织构的铜带可以提供良好的外延生长环境。文中采用轧制辅助双轴织构基带技术(RABiTS),研究了立方织构铜基带的制备工艺。将铜锭在初轧变形量达到88.4%后,进行400℃退火30min,再经二次轧制总变形量达到99.07%后,在氩气环境125—850℃之间不同温度下退火30min。用March-Dollase函数计算该系列样品的r值,其中850℃退火的样品具有最强的200择优取向,r值为0.25,用不完整极图对该样品的织构情况做进一步分析,用ODF函数定量计算了该样品立方织构的体积百分含量。该样品形成了较强的{001}<100>立方织构,体积百分含量为70.8%。     

LBO晶体上ZrO2薄膜的显微结构和光学性质

用电子束蒸发方法在三种不同取向的三硼酸锂(LiB3O5,简称LBO)晶体上沉积了ZrO2薄膜.采用分光光度计和X射线衍射技术对LBO晶体基底结构对薄膜光学性质和显微结构的影响进行了研究.实验结果表明基底结构对薄膜的显微结构和光学性质具有明显影响,即X-LBO,Y-LBO和Z-LBO上沉积的ZrO2薄膜分别沿m(-212),m(021)和o(130)择优生长,且m(021)择优取向的ZrO2薄膜具有最高的折射率和最小的晶格不匹配.