㈠ xrd精修怎麼把raw文件轉化成gsas文件
XRD測出的數據RAW用mdi jade打開。1、打開MDI Jade，進入主窗口，選擇菜單File，打開讀入文件的對話框；2、雙擊RAW文件，讀入主窗口即可。RAW圖像就是CMOS或者CCD圖像感應器將捕捉到的光源信號轉化為數字信號的原始數據。
㈡ x射線多晶衍射數據rietveld精修及gsas軟體入門這本書有用嗎
X射線衍射在金屬學中的應用 X射線衍射現象發現後，很快被用於研究金屬和合金的晶體結構，出現了許多具有重大意義的結果。如韋斯特格倫（A.Westgren）(1922年)證明α、β和δ鐵都是立方結構，β-Fe並不是一種新相;而鐵中的α─→γ轉變實質上是由體心立方晶體轉變為面心立方晶體，從而最終否定了β-Fe硬化理論。隨後,在用X射線測定眾多金屬和合金的晶體結構的同時，在相圖測定以及在固態相變和范性形變研究等領域中均取得了豐碩的成果。如對超點陣結構的發現，推動了對合金中有序無序轉變的研究，對馬氏體相變晶體學的測定，確定了馬氏體和奧氏體的取向關系；對鋁銅合金脫溶的研究等等。目前 X射線衍射(包括散射)已經成為研究晶體物質和某些非晶態物質微觀結構的有效方法。在金屬中的主要應用有以下方面。
物相分析
物相分析 是 X射線衍射在金屬中用得最多的方面，分定性分析和定量分析。前者把對材料測得的點陣平面間距及衍射強度與標准物相的衍射數據相比較，確定材料中存在的物相；後者則根據衍射花樣的強度，確定材料中各相的含量。在研究性能和各相含量的關系和檢查材料的成分配比及隨後的處理規程是否合理等方面都得到廣泛應用。
精密測定點陣參數
精密測定點陣參數 常用於相圖的固態溶解度曲線的測定。溶解度的變化往往引起點陣常數的變化；當達到溶解限後，溶質的繼續增加引起新相的析出，不再引起點陣常數的變化。這個轉折點即為溶解限。另外點陣常數的精密測定可得到單位晶胞原子數，從而確定固溶體類型；還可以計算出密度、膨脹系數等有用的物理常數。
㈢ GSAS使用過程中導入數據不成功
我認為是儀器文件中衍射條件設錯了。和實驗不符合。
比如儀器文件是Cu衍射，實驗條件是Cr衍射
㈣ 求助Rietveld精修的問題，我用的是GSAS軟體
是天下HD么
去網易官網下載,非官網的經常出問題
gsau3373
gsam6755
gsas7284
gsaa8531
gsaf8835
gsau8597
gsab5243
完成新手教程後，點擊右上方「+號」-「設置」-「兌換」。
㈤ 怎樣利用gsas精修一種全新的物質
怎樣利用gsas精修一種全新的物質
一 數據准備
首先來說說這三個文件是如何獲取的：（1）數據文件需要在衍射儀上獲取，需要用步進掃描的方式，盡可能獲取高角度數據，因為高角度數據對熱振動敏感，有利於精修Uiso，然後要進行數據轉換，因為不同的儀器得到的數據格式不同，因此要轉換，建議使用CMPR軟體，非常的好用，可以直接得到gsas格式的數據。
（2）儀器文件，可以自己製作，在CMPR中獲得合理的U V L 等數據，當然還有一種更懶的方式，那就是直接拷貝一個以前用過的prm文件，當然是X射線衍射的儀器文件，而不是中子衍射或者同步輻射的。
（3）CIF文件 可以直接到網上去下載，也可以用FINDIT得到。
二 數據導入
將這三個數據文件分別導入，導入過程要特別注意CIF的導入，GSAS可能不認識某些不規范的空間群符號，這時候需要改正成規范的空間群。
三 RIETVELD精修
㈥ GSAS精修完之後怎麼得到擬合峰強度或者積分峰面積
峰型函數可以由CMPR軟體擬合獲得。比較簡單的方式，不要打開儀器文件，直接在GSAS GUI界面中輸入和修改。
㈦ 化合物中原子為混合價態，cif文件導入到GSAS中，顯示無效，怎麼辦
點擊Import/Export ， 選擇CIF export, 再選擇 gsas2cif，最後按照它的提示操作就可以
你的是我前進的動力,還有不懂的地方,請繼續「追問」。
如你還有別的問題,可另外向我求助;答題不易,互相理解,
㈧ gsas中，添加phase中，為什麼空間群後邊沒有cell type選項
QQ空間升級後不支持空間群動態了，只有好友動態。不過還是有個方法：真的是要打開群對話框，然後點擊的則是左上角群圖標旁的五角星空間圖標
㈨ maud與fullprof哪個容易操作
Rietveld如何對XRD圖進行全圖分析
請教一個難題，急急。
現在接手一個項目，需用XRD圖來分析雜質，以前從沒有遇到過。文獻是這樣寫的，用Shimadzu軟體將XRD衍射圖轉化成ASCⅡ 格式，並使用GRAMS軟體（6.0）轉化成.spc格式。相對於標准圖檢查衍射圖的2e對應，如有必要，使用-18.4度反射作為位移參照以使這些圖X-軸位移。然後使用GRAMA將衍射圖轉化為prn格式，使用Maud軟體進行Rietveld分析。
我想問這個方法可行嗎。
lqingh506
Fullprof, GSAS, jade 6.0肯定在論壇能找到，maud可能有點懸，但Rietveld全譜分析應該跟軟體關系不是很大吧，英文理論都是一樣的。樓主可以看看這個網站，希望對你有幫助：
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樓:Originally posted byluxtalat 2012-12-16 03:13:33
格式轉換不會造成數據失真，角度和強度值不會變，只是數據在文件里排列的方式變化。Fullprof, GSAS, maud三個軟體都是免費軟體，直接google就行，jade 6.0是很強大，只是不容易上手，在本版資源帖里就有。
Jade並不是很強大，jade只是一個最基本的XRD的使用軟體，可以進行物相的定性、晶胞參數計算等基本功能。並沒有 Rietveld的功能。
相比Fullprof、GSAS、MAUD等都是Rietveld的軟體，是XRD的高級功能。
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luxtal
不知樓上用得是什麼Jade，沒看到2010版的一鍵自動Rietevld擬合嗎？估計沒有比它更專業的XRD軟體了，當然要配置了所有的模塊。
還有，請指教格式轉換時的失真是何原因啊？
㈩ 如何從gsas中導出cif文件
點擊Import/Export ， 選擇CIF export, 再選擇 gsas2cif，最後按照它的提示操作就可以
你的採納是我前進的動力,還有不懂的地方,請繼續「追問」。
如你還有別的問題,可另外向我求助;答題不易,互相理解,...