㈠ xrd精修怎么把raw文件转化成gsas文件
XRD测出的数据RAW用mdi jade打开。1、打开MDI Jade，进入主窗口，选择菜单File，打开读入文件的对话框；2、双击RAW文件，读入主窗口即可。RAW图像就是CMOS或者CCD图像感应器将捕捉到的光源信号转化为数字信号的原始数据。
㈡ x射线多晶衍射数据rietveld精修及gsas软件入门这本书有用吗
X射线衍射在金属学中的应用 X射线衍射现象发现后，很快被用于研究金属和合金的晶体结构，出现了许多具有重大意义的结果。如韦斯特格伦（A.Westgren）(1922年)证明α、β和δ铁都是立方结构，β-Fe并不是一种新相;而铁中的α─→γ转变实质上是由体心立方晶体转变为面心立方晶体，从而最终否定了β-Fe硬化理论。随后,在用X射线测定众多金属和合金的晶体结构的同时，在相图测定以及在固态相变和范性形变研究等领域中均取得了丰硕的成果。如对超点阵结构的发现，推动了对合金中有序无序转变的研究，对马氏体相变晶体学的测定，确定了马氏体和奥氏体的取向关系；对铝铜合金脱溶的研究等等。目前 X射线衍射(包括散射)已经成为研究晶体物质和某些非晶态物质微观结构的有效方法。在金属中的主要应用有以下方面。
物相分析
物相分析 是 X射线衍射在金属中用得最多的方面，分定性分析和定量分析。前者把对材料测得的点阵平面间距及衍射强度与标准物相的衍射数据相比较，确定材料中存在的物相；后者则根据衍射花样的强度，确定材料中各相的含量。在研究性能和各相含量的关系和检查材料的成分配比及随后的处理规程是否合理等方面都得到广泛应用。
精密测定点阵参数
精密测定点阵参数 常用于相图的固态溶解度曲线的测定。溶解度的变化往往引起点阵常数的变化；当达到溶解限后，溶质的继续增加引起新相的析出，不再引起点阵常数的变化。这个转折点即为溶解限。另外点阵常数的精密测定可得到单位晶胞原子数，从而确定固溶体类型；还可以计算出密度、膨胀系数等有用的物理常数。
㈢ GSAS使用过程中导入数据不成功
我认为是仪器文件中衍射条件设错了。和实验不符合。
比如仪器文件是Cu衍射，实验条件是Cr衍射
㈣ 求助Rietveld精修的问题，我用的是GSAS软件
是天下HD么
去网易官网下载,非官网的经常出问题
gsau3373
gsam6755
gsas7284
gsaa8531
gsaf8835
gsau8597
gsab5243
完成新手教程后，点击右上方“+号”-“设置”-“兑换”。
㈤ 怎样利用gsas精修一种全新的物质
怎样利用gsas精修一种全新的物质
一 数据准备
首先来说说这三个文件是如何获取的：（1）数据文件需要在衍射仪上获取，需要用步进扫描的方式，尽可能获取高角度数据，因为高角度数据对热振动敏感，有利于精修Uiso，然后要进行数据转换，因为不同的仪器得到的数据格式不同，因此要转换，建议使用CMPR软件，非常的好用，可以直接得到gsas格式的数据。
（2）仪器文件，可以自己制作，在CMPR中获得合理的U V L 等数据，当然还有一种更懒的方式，那就是直接拷贝一个以前用过的prm文件，当然是X射线衍射的仪器文件，而不是中子衍射或者同步辐射的。
（3）CIF文件 可以直接到网上去下载，也可以用FINDIT得到。
二 数据导入
将这三个数据文件分别导入，导入过程要特别注意CIF的导入，GSAS可能不认识某些不规范的空间群符号，这时候需要改正成规范的空间群。
三 RIETVELD精修
㈥ GSAS精修完之后怎么得到拟合峰强度或者积分峰面积
峰型函数可以由CMPR软件拟合获得。比较简单的方式，不要打开仪器文件，直接在GSAS GUI界面中输入和修改。
㈦ 化合物中原子为混合价态，cif文件导入到GSAS中，显示无效，怎么办
点击Import/Export ， 选择CIF export, 再选择 gsas2cif，最后按照它的提示操作就可以
你的是我前进的动力,还有不懂的地方,请继续“追问”。
如你还有别的问题,可另外向我求助;答题不易,互相理解,
㈧ gsas中，添加phase中，为什么空间群后边没有cell type选项
QQ空间升级后不支持空间群动态了，只有好友动态。不过还是有个方法：真的是要打开群对话框，然后点击的则是左上角群图标旁的五角星空间图标
㈨ maud与fullprof哪个容易操作
Rietveld如何对XRD图进行全图分析
请教一个难题，急急。
现在接手一个项目，需用XRD图来分析杂质，以前从没有遇到过。文献是这样写的，用Shimadzu软件将XRD衍射图转化成ASCⅡ 格式，并使用GRAMS软件（6.0）转化成.spc格式。相对于标准图检查衍射图的2e对应，如有必要，使用-18.4度反射作为位移参照以使这些图X-轴位移。然后使用GRAMA将衍射图转化为prn格式，使用Maud软件进行Rietveld分析。
我想问这个方法可行吗。
lqingh506
Fullprof, GSAS, jade 6.0肯定在论坛能找到，maud可能有点悬，但Rietveld全谱分析应该跟软件关系不是很大吧，英文理论都是一样的。楼主可以看看这个网站，希望对你有帮助：
Powder Diffraction and Rietveld School April 2016
The links below should take you to problems for different sessions of the school. This page can be launched from the jedit Help/General/Links menu. Use the links in jedit to access thetopas wikifor more help or to find international tables etc.
Tutorials are arranged according to the sessions on yourtimetable. Early in the school please try and tackle the tutorials associated with each session. We don't expect you to complete all the tutorials; later in the school there will be time for you to tackle those problems most relevant to your research.
You should save relevant files in the folder "j:school_work" (right click on links and use "save as". Once you've run i:licence ietveld ietveld_setup.bat there will be a shortcut to this on your desktop.
Lecture notes and other useful files will belinkedhere. Old school photos are linkedhere.
Session 7/8 - Least Squares Refinement - Excel
These tutorials are intended to introce you to least squares refinement. We'll use the solver function of excel to perform various least squares fits. We'll start fitting a straight line then move on to fitting Gaussians and eventually performing a full Rietveld refinement. We'll use topas academic to perform equivalent refinements to those in excel.
Tutorial 1- Fitting straight lines, quadratics and Gaussians in excel. N.B. you may need to install "solver" in excel - gohere.
Tutorial 2- How to perform the same fits from Tutorial 1 in Topas.
Tutorial 3- How to refine unit cell parameters in excel.
Tutorial 4- How to perform Pawley and Rietveld refinements in excel.
Tutorial 5- Indexing: How to index a tetragonal powder pattern and refine unit cell parameters using excel.
Session 8 - Peak Positions/Indexing
Peak positions are one of the fundamental aspects of a diffraction pattern and are determined by the cell size and shape. These tutorials look at how unknown unit cells are obtained/refined. You can try these proceres on any of the other data sets provided. If you've never used topas/jedit before you might want to try e.g. tutorial 8 or tutorial 9 first which go through some of the mechanics of using jedit in a bit more detail.
Tutorial 6- Peak Fitting: How to perform indivial peak fitting in topas, often the first step before indexing.
Tutorial 7- Indexing: How to index a powder pattern in topas.
Session 14 - TA/Simple Rietveld refinement in jedit/Topas Academic
The tutorials below are intended to give you an introction to Rietveld and Pawley refinement using the topas academic/jedit interface. The aim of the tutorial session is not to necessarily fully understand what your doing, but to make sure you're happy with the "mechanics" of the overall process of Rietveld refinement.
If you want even more basic tutorials on topas/jedit then take a look at theintroctory tutorials on the web. The examples there have far more detail and contain screen shots of (approximately) what you should see at each stage.
Tutorial 8- How to run a prewritten input file.
Tutorial 9- TiO2Rietveld: A simple Rietveld refinement of lab data.
Tutorial 10- TiO2Rietveld starting from a template file.
...
Session 21/22/25 - GSAS/Fullprof Examples
These examples are similar to those you have/will perform in the topas tutorials and are designed to give you a feel for other widely used (and free) Rietveld packages. It's very important to use a range of software as different packages have different strengths. The packages come with many of their own built-in tutorials. The examples below deliberately repeat the analyses done in topas.
GSAS 1- Y2O3laboratory data
GSAS 2- PbSO4neutron data
GSAS 3- ZrW2O8neutron data
GSAS 4- ZrW2O8restraints and combined refinement
GSAS 5- Sc2(WO4)3rigid bodies
GSAS 6- CFBr3organic
GSAS 7- A medium sized organic using restraints
GSAS 8- NiL2coordination compound with restraints
GSAS 9- Quantitative Rietveld
GSAS 10- Y2O3in GSAS-II
Fullprof 1- Y2O3lab data in fullprof
Session 24 - Spot the Errors
These tutorials are designed to teach you how to trouble-shoot Rietveld refinements.
Tutorial 25- Trouble shooting.
Session 25 - Structure Solution
Structure solution is not formally part of the course, but you could try the tutorials below if you're interested. The tutorial oncombinedrefinement of ZrW2O8also explores these ideas.
Tutorial 26- Structure Solution of an inorganic oxide: Takes the information from earlier tutorials and solves the structure of TiO2using simulated annealing.
Tutorial 27- Structure solution of a rigid organic molecule and other examples.
Tutorial 28- Structure solution of inorganic materials.
Session 25 - Miscellaneous Examples
Tutorial 29- Quantitative Rietveld refinement. This is extremely important in many instries. This example uses the Round Robin data of Ian Madsen and Nikki Scarlett.
Tutorial 30- Size/Strain Analysis: Shows how size/strain can be determined in topas using the CeO2round robin data.
Tutorial 31- Nanoparticle Sizing: Determines the size of ~2 nm particles from diffraction data.
Tutorial 32- Solving a structure from single crystal data using charge flipping
Tutorial 33- Single crystal: How to do a simple single crystal refinement in topas.
Tutorial 33.5- Using functions in Topas v5 to explore the fundamental equations used in crystallographic refinement.
Session 25 - Parametric/Surface Refinement
Tutorial 34- Parametric or surface Rietveld refinement - how to use surface fitting to analyse 100 patterns simultaneously to follow phase transitions in WO3.
Tutorial 35- Parametric or surface Rietveld refinement - how to refine temperature using the ZrP2O7example.
Session 25 - Symmetry Mode Refinements
Tutorial 36- Structural transformations. Directly refine symmetry-mode amplitudes rather than traditional atomic xyz coordinates of a distorted superstructure. Example based on simulated lab x-ray diffraction data from low-temperature orthorhombic LaMnO3. The symmetry modes are obtained using the ISODISTORT software.
Tutorial 37- Structural transformations. Directly refine symmetry-mode amplitudes rather than traditional atomic xyz coordinates of a distorted superstructure. Example based on laboratory x-ray diffraction data from room-temperature monoclinic WO3. The symmetry modes are obtained using the ISODISTORT software.
Tutorial 38- Structural transformations. A more advanced symmetry-mode refinement example based on room-temperature WO3. Fit both neutron and X-ray data. Try to determine space-group symmetry at high temperature using ISODISTORT.
Tutorial 41- By combining topas, ISODISTORT and some python scripts you can automatically search through different space group possibilities for samples which undergo symmetry-lowering phase transitions.
Session 25 - Magnetic Refinements
Tutorial 39- Topas v5 will perform magnetic Rietveld refinement. This tutorial takes you through three different ways of describing the low temperature magnetic structure of LaMnO3.
Session 25 - Stacking Fault Refinements
Tutorial 40- Topas v6 lets you calculate the diffraction of materials with stacking faults. This tutorial takes you through this type of analysis using examples from the DIFFaX software package.
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6楼:Originally posted byluxtalat 2012-12-16 03:13:33
格式转换不会造成数据失真，角度和强度值不会变，只是数据在文件里排列的方式变化。Fullprof, GSAS, maud三个软件都是免费软件，直接google就行，jade 6.0是很强大，只是不容易上手，在本版资源帖里就有。
Jade并不是很强大，jade只是一个最基本的XRD的使用软件，可以进行物相的定性、晶胞参数计算等基本功能。并没有 Rietveld的功能。
相比Fullprof、GSAS、MAUD等都是Rietveld的软件，是XRD的高级功能。
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luxtal
不知楼上用得是什么Jade，没看到2010版的一键自动Rietevld拟合吗？估计没有比它更专业的XRD软件了，当然要配置了所有的模块。
还有，请指教格式转换时的失真是何原因啊？
㈩ 如何从gsas中导出cif文件
点击Import/Export ， 选择CIF export, 再选择 gsas2cif，最后按照它的提示操作就可以
你的采纳是我前进的动力,还有不懂的地方,请继续“追问”。
如你还有别的问题,可另外向我求助;答题不易,互相理解,...