粉末多晶X射线衍射积分强度公式的研究

分析了粉末多晶X衍射积分强度公式常见方式中存在的问题，即近似条件不明确，物理图象欠清楚。采用本总结的正空间－－倒空间－－正空间分段分析方法，提出了一个物理图象清晰的新的方式，最后同样得到粉末多晶X射线衍射积分强度公式。     

粉末多晶X射线衍射积分强度公式的研究

分析了粉末多晶X衍射积分强度公式常见推导方式中存在的问题 ,即近似条件不明确 ,物理图象欠清楚。采用本文总结的正空间———倒空间———正空间分段分析方法 ,提出了一个物理图象清晰的新的推导方式 ,最后同样得到粉末多晶X射线衍射积分强度公式     

粉末X射线衍射技术在实验教学中的应用

粉末X射线衍射（powder X—ray diffraction,XRD）是一种应用广泛的无损分析测试技术。在实验教学中,通过XRD对样品进行物相分析,使学生了解粉末X射线衍射仪的基本构造和原理,掌握物相分析的方法,有益于激发学生对科研的兴趣和培养他们的科学思维能力。     

X射线衍射分析的实验方法及其应用

概要介绍了X射线衍射分析的原理及其相关理论，总结了X射线衍射的各种实验方法，对X射线衍射分析的应用分别进行了叙述，最后对X射线衍射分析的发展进行了展望。     

多晶粉末样品热膨胀的X射线衍射测量

利用X射线衍射方法精确测量了2：17型稀土化合物Nd2AlFe15Mn的晶胞参数及热膨胀系数并研究了其结构特征．结果表明，室温下，Nd2AlFe15Mn化合物具有单相的Th2Zn17型菱方结构（空间群为R3m）．对该化合物晶格常数的测量误差可以达到10^-4，基本上可满足对一般位移型相变测量要求的精度．     

ZnGeP2多晶合成工艺改进及其X射线衍射分析

两温区气相输运合成ZnGeP2多晶,易发生化学计量比偏离,产生Ge、Zn3P2等杂相,在合成坩埚(石英安瓿)内壁凝聚一层ZnP2和P的沉积物.通过对合成设备、安瓿尺寸和工艺的改进,采用机械振荡炉体和竖直梯度降温相结合的新工艺,成功地合成出ZnGeP2多晶材料.合成的ZnGeP2多晶,经XRD分析测试,并采用Rietveld法进行全谱拟合精修、计算出各物相的相对含量.结果表明,改进工艺合成的ZnGeP2多晶是高纯单相材料,可用于单晶生长.采用改进工艺合成的ZnGeP2多晶为原料,生长出完整性好的ZnGeP2单晶体,在2.5～8.2μm范围的透过率达60%左右,光学质量较高.     

X射线粉末衍射仪在本科实验教学的应用

大型精密仪器在科学研究及实际生产应用中的地位日趋重要,这类仪器如何合理地应用于高校本科实验教学、发挥其在培养学生实验技能和掌握研究方法与实验技术中的作用,是一线实验教师需要认真思考的问题.阐述了X射线粉末衍射仪在本科基础实验课程“现代化学实验与技术”中的实践及应用,包括实验设置的目的、意义及具体实施情况等,旨在促进大型精密仪器与本科实验教学的紧密结合,提升实验教学水平和人才培养质量.     

定量X射线衍射相分析中的增量法及其应用

本文基于强度——重量分数方程描述x射线衍射定量相分析增量法的两种处理方法,讨论了获得最好精确度的最佳条件,从实验出发对它们的优点作了比较。     

New-corrected functions of X-ray powder diffraction

X-ray powder diffraction is an indispensable technique to study material structure, phase transition and so on. It is necessary for high quality diffraction data to get high-precision diffraction angle. This work proposed four corrected functions of X-ray powder diffraction angle. Two methods, linearization method and modified Levenberg-Marquardt iteration method, are given to solve the function parameters, and the modified Levenberg-Marquardt method has fast convergent speed and stable solution. Two methods can give closed parameters, including those of Lu, Liu, and Chu functions and polynomial. New-corrected functions were used to fit the diffraction angle error of the tetragonal rutile polycrystalline TiO2 mixed with Gd0.45Y2.55Sc2Ga3O12 as a standard sample, and the computation result indicates that these functions can characterize the diffraction error very well. In some cases, the new-corrected functions can describe the diffraction angle error better than the reported corrected functions. At the same time, the lattice parameter of Gdo.45Y2.55Sc2Ga3O12 was computed with two methods. When the corrected function parameters and lattice parameters were solved by the least square method, the interaction of the function parameters and lattice parameters would result in great error. However, when the X-ray diffraction angles were corrected by corrected functions using a standard sample, the authentic lattice parameters can be obtained by the least square fitting.     

薄膜镀层的XRD分析

利用X射线多晶衍射和计算机模拟的方法对薄膜镀层的物相成分、晶粒度大小、膜厚度、粗糙度、膜密度、吸收系数、折射因子进行测试分析,分析结果表明采用此方法对薄膜进行分析准确度高,速度快.     

XRD测定炭素材料的石墨化度

研究了用X射线衍射（XRD）测定炭素材料石墨化度的原理和方法,指出其本质是精确测定炭石墨六方晶格的C轴点阵常数值,为此,用高纯硅粉作内标以校准测量误差．为提高测量精度,选用高角度的C（004）－Si(311)衍射线对;当试样的石墨化度较低时,因C（004）衍射线强度太小,选用C（002）－Si（331）线对．将它们分别进行Kα1,Kα2双线分离处理后,以Kα1峰的半高宽之中心点定峰位并据此计算石墨化度．实验结果表明在碳/碳复合材料中,由于采用了多种原材料,经高温热处理后形成石墨化的程度不尽相同,即试样中含有不同石墨化度的组分,致使炭石墨的衍射线呈现明显的不对称性,此时必须进行多重峰分离处理,分离出的子峰通常无需再进行双线分离,即可直接用来计算各组分的石墨化度;由各子峰的积分强度可计算不同石墨化度组分的相对含量,以此进行权重计算所得的平均石墨化度更合理地反映了试样内部石墨化度的实际情况．     

XRD 在无机合成中物相分析的应用

X射线衍射分析（ XRD）作为结构研究的一种重要技术手段,在无机合成和其他行业的研究中具有重要的应用。从基本概念和基本原理出发,对XRD的基本理论进行简单的介绍,然后对X射线粉末衍射在无机合成中物相分析的应用研究进展进行综述,以便于更多的研究人员了解和掌握并合理应用XRD。     

机械合金化双相永磁粉体的X射线衍射分析

采用机械合金化的方法,将自制的硬磁相Ba铁氧体粉末和软磁相MnZn铁氧体粉末按照一定比例混合球磨。通过X射线衍射仪(XRD)研究了球磨过程中双相永磁粉末的合金化现象和微观结构的演变。     

粉末X-射线衍射谱图的计算机物相分析

随着我国加入WTO ,开发一套拥有自主知识产权的识别系统变得十分重要 .本程序以ICDD (国际晶体粉末衍射中心 )的PDF 2文件 (粉末衍射文件 )作为标准数据库 ,以MicrosoftVisualC + + 6 0为开发工具 ,程序为Windows界面 ,采用向导式设计 ,具有谱图显示功能 ,改变了以往同类程序DOS界面不友好、速度慢、匹配不够准确及其它诸多缺点 ,并且多处使用人机对话方式 ,用户既可以让程序自动识别又可以根据经验 ,人工参与来提高识别准确度 .本程序主要采用 3,6,9强峰匹配筛选 ,元素及全谱图对照等手段 .经程序计算与识别后 ,会将所有匹配上的记录以列表及谱图形式列出以供使用者参考 ,并且引入兼容性概念 ,将最终匹配上的记录加以组合 ,以确定物相组成 ,并且进行评分及计算各组分的粗略百分比组成 ,最终组合出结果 ,以谱图形式列出 .它具有速度快 ,匹配准确等优点 ,能明确指出样品的物相构成     

Crystal structure determining of 7-ADCA based on X-ray powder diffraction

Traditionally, crystal structure data can be collected and determined from single-crystal X-ray diffraction. However, in the fields of organic and macromolecular crystallography, it is often difficult or impractical to grow single crystals with suitable sizes and purity. Therefore, it will be benefited from the newly growing analytical tool that combining X-ray powder diffraction based on polycrystalline samples and ab initio calcula- tion[1]. 7-ADCA is one of the most important intermediate…     

Comparison of the accuracy of powder and single-crystal X-ray diffraction techniques in determining organic crystal structure

This study demonstrates the accuracy of powder X-ray diffraction (PXRD) in determining the crystal structures of four organic molecules by comparing the structural information obtained from both single-crystal X-ray diffraction (SXRD) and PXRD techniques. Results showed that the PXRD technique had approximately the same precision as the SXRD technique. The majority of the relative deviations from PXRD-derived lattice parameters were within ±0.2 % of the correct values (average of the SXRD data), whereas the relative deviations in bond lengths and angles are within ±1.0 %. All of the relative deviations were subjected to normal statistical distributions (μ = 0) and coincided with the SXRD data. As an auxiliary implement of SXRD, PXRD is clearly an effective and powerful technique in establishing an accurate characterization of organic molecules.     

Comparison of the accuracy of powder and single-crystal X-ray diffraction techniques in determining organic crystal structure

This study demonstrates the accuracy of pow- der X-ray diffraction （PXRD） in determining the crystal structures of four organic molecules by comparing the structural information obtained from both single-crystal X-ray diffraction （SXRD） and PXRD techniques. Results showed that the PXRD technique had approximately the same precision as the SXRD technique. The majority of the relative deviations from PXRD-derived lattice parameters were within 4-0.2 % of the correct values （average of the SXRD data）, whereas the relative deviations in bond lengths and angles are within 4-1,0 %, All of the relative deviations were subjected to normal statistical distributions （# = 0） and coincided with the SXRD data. As an auxiliary implement of SXRD, PXRD is clearly an effective and powerful technique in establishing an accurate character- ization of organic molecules.