Re: Negative Uiso in GSAS
As mentioned recently, Their is no physical meaning to have negative thermal agitation factor. It means that at high angle the observed data at upon the calculated. It means that you should put more electron (if you are doing X-Ray diffraction) or more electron or nuclear density in your crystallographic model. One of the usual problem could be: - You have used some automatic variable slit !! and you try to refined such data without correction. - Check your crystallographic model But if you have done such last things it should come from some absorption problem : if you are using X-ray with high absorption compound in reflection geometry this problem come quite often. For example the simple crystallographic compound metal Platinum simple cubic Fm-3m (N°225) Pt in 0,0,0 The absorption is big for copper radiation 4300cm-1. I find -0.6ang2 with X'Pert HighScore Plus. Normally we can make some correction for such absorption see : /Référence/ /*20.- W. Pitschke, N. Mattern and H. Hermann, Powder Diffraction 8(4),*/ /* 223-228 (1993).*/ / (In this paper the authors refine simultaneously all occupation/ / numbers. This practice should be avoided. If the calculation were/ / exact that gives rise to a singular matrix when the scale factor/ / is also refined)/ / See also/ /* W. Pitschke, H. Hermann and N. Mattern, Powder Diffraction 8(2),*/ /* **74-83 (1993).*/ / / / Dans HighScore on trouve la reference :/ //H. HERMAN & M. ERMRICH///, Microabsorption of X-ray intensity in randomly packed powder specimens, Acta Cryst. (1987), *A43*, 401 -- 405./ But I did not find so easy to apply such correction at least with HighScore or Fullprof. The data of the platinum or the molybdenum could be found in : http://perso.univ-lemans.fr/~fgouten/RX_data Best Whishes François Goutenoire Le 03/03/2010 17:08, carolina.zip...@fi.isc.cnr.it a écrit : Dear all, could someone explain to me the meaning of obtaining a negative Uiso in GSAS? I thought it was always positive...(p. 123 manual) thanks Carolina _-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_-_- Dr. Carolina Ziparo Istituto dei Sistemi Complessi - sezione di Firenze, C.N.R. - Consiglio Nazionale delle Ricerche via Madonna del Piano, 10 I-50019 Sesto Fiorentino Italy tel.: +39 055 5226693 fax:+39 055 5226683 e-mail: carolina.zip...@fi.isc.cnr.it -- Dr. François Goutenoire Laboratoire des Oxydes et Fluorures UMR6010 tel: 02.43.83.33.53
Re: any good up to date review paper for Rietveld methods?
Hello Nearly with the same words but in a different way "Structure Determination From Powder Diffraction Data" IUCr Monographs on Crystallography - 13 Edited by W.I.F. David, K. Shankland, L.B. MCCusker and Ch. Baerlocher edited in 2002 A nice overview. But it is even quite old in consideration with new methods chage flipping for instance. Best regards, François Le 23/03/2010 10:52, Francois Berenger a écrit : Hello, I have a review paper but it dates back to 1996: "Crystal Structure Determination from Powder Diffraction Data". Please feel free to recommend me if you know something "fresher". :) Best regards, Francois. -- Dr. François Goutenoire Laboratoire des Oxydes et Fluorures UMR6010 tel: 02.43.83.33.53
Thickness measurement
Dear Rietveld Users, I am currently working on thin layers deposit by soft chemistry on different substrates (Al2O3, Copper, ….) In order to analyse these samples, I am using a D8 (Bruker) with a collimator + point detector. We do not have any mirror to produce an intense parallel beam. We just used some primary slit, in order to give a less divergent beam. For the moment, I am making detector scan ( from 10° to 70° 2 theta) with omega fixed ( from 1 to 5°). We can have identification of the thin layer + the substrate. I would like to have a rough idea of the thickness of the layer. I would like to do such experiment with the decrease of the intensity of a substrate peak versus the omega angle, and make a calculation with the decrease of the intensity versus the omega angle. After, I will make an hypothesis of the composition and the compact density. My first test give nothing !!! Does anyone have an idea, or even some reference text on such device (powder diffractometer + collimator + point detection) and applications. Best Whishes, François Goutenoire. -- Dr. François Goutenoire Maître de Conférences, IUT Le Mans Laboratoire des Oxydes et Fluorures, UMR6010 Avenue Olivier Messiaen, 72085 Le Mans, Cedex 9
Re: information
Dear Davide, This is obtain from the help of X'Pert HighScore Plus, I have write the formula due to image mode. Lorentz-Polarization correction: The Lorentz-Polarization factor LP is: *LP= [1 + POL Cos(2theta).Cos(2theta)]/[Sintheta.Sintheta.Costheta]* POL describes the additional polarization factor when a monochromator is used: POL=Cos(2theta_m).Cos(2theta_m) where 2/θ/_m *(2theta_m)* is the diffraction angle of the monochromator. This formula is valid for mosaic monochromators, like pyrolytic graphite. The incident-beam monochromators have less mosaicity, they are between a mosaic and a perfect single crystal. A value close to that of a mosaic crystal is most likely. For a perfect single crystal the following formula applies: POL=Cos(2theta_m) For the *X'Celerator monochromator* the formula: POL = 1/cos² 2/θ/ _XCmon is used, where 2/θ/ _XCmon is the diffraction angle of the X'Celerator monochromator. Table of *POL* values for powder diffraction *monochromators* according to the formulas above: Monochromator Wavelength [Å] Material Reflection /d/-spacing [Å] 2/θ/_m [°] POL Cu diffr. beam 1.54184 C (002) 3.3570 26.55 0.800 Cu X'Celerator 1.54184 C (002) 3.3570 26.55 1.25 Co diffr. beam 1.78897 C (002) 3.3570 30.91 0.736 Co X'Celerator 1.78897 C (002) 3.3570 30.91 1.359 Cr diffr. beam 2.29100 C (002) 3.3570 39.90 0.588 Mo diffr. beam old *(< 2002)* 0.71073 C (004) 1.6785 24.45 0.829 Mo diffr. beam new *(≥ 2002)* 0.71073 C (002) 3.3570 12.13 0.956 Fe diffr. beam 1.93735 C (002) 3.3570 33.54 0.695 Cu hybride 2-bounce 1.54184 Ge (220) 2.0002 45.30 0.494 Co hybride 2-bounce 1.78897 Ge (220) 2.0002 53.13 0.359 Cu incid. beam (K-Alpha1 only) 1.54056 Ge (111) 3.2660 27.28 0.790 - 0.888 Co incid. beam (K-Alpha1 only) 1.78897 Ge (111) 3.2660 31.79 0.722 - 0.850 All K-beta filters All wavelengths - - - - 1.000 All mirrors All wavelengths - - - - 0.999 The */PANalytical/* diffracted beam monochromators (flat and curved) are all made of pyrolytic graphite. The reflection used is C(002) for Cu, Co, Cr and Fe. For Mo the C(004) reflection was used, a newer design changed to the (002) for more intensity. The incident beam monochromator (Johansson type) is made of germanium. The reflection used for CuK/α/1 and CoK/α/1 is Ge(111). In our case, we use a Nickel Filter, then the polarization is equal to 1.000 Davide Levy wrote: Dear all, which is the best value for the polarization in GSAS when you have a data collected on 'XPERT diffractometer with a Xcellerator detector? Thank you Davide -- Dr. François Goutenoire Maître de Conférences, IUT Le Mans Laboratoire des Oxydes et Fluorures, UMR6010 Avenue Olivier Messiaen, 72085 Le Mans, Cedex 9
Standard in transmission geometry
Dear Rietveld Users, I would like to find a standard in transmission geometry in order to test the resolution of our futur laboratory diffractometer. I would like to find a simple coumpound with a relative low absorption from 10 to 20 cm-1 with copper radiation. I have asked the same question 10 years ago, the answer was some diamond and LiF. Now I would like to found some organic compound easy to find and cheap with the lowest FWHM. From the paper involved in the structural determination from powder diffraction data : Solving molecular structure from laboratory X-ray powder diffraction with DASH, the minimum FWHM was 0.080°. In comparison in reflection mode the lowest FWHM is approximatively 0.040°with LaB6 or a good alumina with any laboratory high resolution diffractometer. If anyone has an idea. Thanks in advance, Best Whishes -- * Pr. Francois GOUTENOIRE - Responsable du département Oxydes e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.53 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Toshiba distributor
Dear Rietveld users, I am looking for a distributor of Toshiba X-ray tube for a Miniflex (Rigaku) system in France or in Europe The model is A20, 21 or 41 Thanks in advance -- * Pr. Francois GOUTENOIRE - Responsable du département Oxydes e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.53 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * --- Ce courrier électronique ne contient aucun virus ou logiciel malveillant parce que la protection avast! Antivirus est active. http://www.avast.com ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Bond valence calculation of mixed site
Dear Rietveld users, I am currently using Bond_str from the fullprof suite to calculate the valence of my different atoms. I would like to calculate the bond valence in the case of mixed sites with different oxidation state. Does anyone have found a solution to do this calculation of the mixed site in the CLF file. Or is there another nice program to calculate Bond Valence , distortion, global instability, ... Best regards! -- * Pr. Francois GOUTENOIRE - Responsable du département Oxydes e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Strength of spherical harmonic preferential orientation correction
Dear Rietveld users, I am currently testing the Spherical Harmonic Preferential Orientation (SH-OP) correction implemented in the last version of HighScorePlus. It is working nicely, nevertheless I would like to compare the old March-Dollase correction parameter with the new SH-OP parameters. Is there a way to calculate the strength of the correction in the case of SH-OP ?. I have read the archive on the subject, but I did not find a right answer. Or may be a F2 coefficient mentioned by Lucas Lutterotti, but I did not find any formula in order to calculate this value. I am currently working with two compounds which present high preferential orientation K2SO4 and NaHCO3 on different diffractometer setting and sample preparation: reflection/transmission, back loading preparation, spread on grease, capillary ….. If any one can help me ? Thank in advance. François Goutenoire -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17082 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Tricks for transmission sample preparation between foils
Dear Rietveld users, We are currently using transmission flat sample on our diffractometer. To prepare the transmission flat sample we are using mylar 15microns or kapton. We put the sample between 2 mylar foils. I would like to know if there is some tricks in order to nicely put the powder in the center of the circular sample older and if there is also some tricks in order to avoid electrostatic problems. Thank you very much in advance, -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17082 Formation SASX CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17228 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Tricks for transmission sample preparation between foils
Thank every one for the propositions. Find here after the result of a test (vaseline + n-heptane) http://perso.univ-lemans.fr/~fgouten/Transmission_Tricks Best Regards, François Le 08/02/2017 13:35, François Goutenoire a écrit : Dear Rietveld users, We are currently using transmission flat sample on our diffractometer. To prepare the transmission flat sample we are using mylar 15microns or kapton. We put the sample between 2 mylar foils. I would like to know if there is some tricks in order to nicely put the powder in the center of the circular sample older and if there is also some tricks in order to avoid electrostatic problems. Thank you very much in advance, ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17082 Formation SASX CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17228 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
heater system in transmission
Dear Rietveld users, We would like to buy or to built an heater system for our laboratory system (Empyrean equipped in transmission with capillary). The aim is to reach 200-300°C, this is mainly for organic compounds. I have few questions : if we use an air blower is there any problem for the goniometer ? In comparison with air blower found in large instrument (ESRF, …..) Does anyone has constructed is own system (infrared heating system ? External Kapton shield ?...) Thank in advance for the answers and discussions François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17082 Formation SASX CNRS https://cnrsformation.cnrs.fr/stage.php?stage=17228 --- L'absence de virus dans ce courrier électronique a été vérifiée par le logiciel antivirus Avast. https://www.avast.com/antivirus ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Asymmetry peak shape difference between (pellet/powder)
Dear Rietveld users, We observe an unusual asymmetric peak shape on pellet and not when the sample has been crushed in powder. This asymmetry is observed even at high 2theta angle. I would like to known if someone has an explanation ? I have put the data in the link here after http://perso.univ-lemans.fr/~fgouten/Asymmetry Best Whishes, François Goutenoire -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=18098 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=18104 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Asymmetry peak shape difference between (pellet/powder)
Thank everyone for all the answers (on and off) If I can resumed all the ideas : Question about the darkness of the pellets (could it be reduction process ?) I should asked the student about the sintering. The ZnO is doped with Ti/Al and Mg. Question about the peak shift : it is true than even some nice preparation to put the sample in the plane the peak shift could be due to height difference. Question about other geometrical aberration : I will try to do more measurements with smaller Soller (0.01rad), a smaller mask 10mm and I will fixed the sample irradiated length with the Automatic Divergent Slit system. Question about strain : If I am making the hypothesis that the all sample is one phase without problem of reduction then the strain possibility seems interesting for me. I will give you more informations after new measurements. Cheers, François Le 09/12/2017 21:52, hd yahoo a écrit : Le 12/9/2017 à 7:49 PM, N. Dragoe a écrit : Hi ZnO can also have a darker colour if it is obtained by thermal treatment in low pressure of oxygen. In my opinion, if all else is correct -I mean normal Soller slits, correct height,… etc- there might be sample strain. Regards N Le 9 déc. 2017 à 16:25, Nilesh Kulkarni <mailto:nil...@tifr.res.in>> a écrit : yes that is surprising. pellet is black while powder is white. ZnO pellet should also have been white. -- With Regards, Nilesh Kulkarni. Tata Institute of Fundamental Research Department of Condensed Matter Physics and Materials Science Room AB-88 Dr Homi Bhabha Road Navy Nagar, Colaba Mumbai 45 Maharashtra, INDIA. Phone : 91-22-22782440 Fax : 91-22-22784610 Email : nil...@tifr.res.in <mailto:nil...@tifr.res.in> Website : http://www.tifr.res.in/~nilesh <http://www.tifr.res.in/%7Enilesh> XRD Website : http://www.tifr.res.in/~xrd <http://www.tifr.res.in/%7Exrd> Please Do Not Print This Email Unless You Really Need To. On Sat, Dec 9, 2017 at 1:31 AM, Joachim Breternitz <mailto:joachim.bretern...@helmholtz-berlin.de>> wrote: Hi, Given the fact that the peaks are shifted between the powder and the pellet measurement, could it maybe be due to a height error of the pellet during the measurement? Best, Joachim. Am 8. Dezember 2017 20:48:35 MEZ schrieb Jon Wright mailto:wri...@esrf.fr>>: Hello, In the photo, the pellet is black and the powder is white. Why is that? Best Jon On December 8, 2017 3:35:20 PM GMT+01:00, "François Goutenoire" mailto:francois.gouteno...@univ-lemans.fr>> wrote: Dear Rietveld users, We observe an unusual asymmetric peak shape on pellet and not when the sample has been crushed in powder. This asymmetry is observed even at high 2theta angle. I would like to known if someone has an explanation ? I have put the data in the link here after http://perso.univ-lemans.fr/~fgouten/Asymmetry <http://perso.univ-lemans.fr/%7Efgouten/Asymmetry> Best Whishes, François Goutenoire -- ***** Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr <mailto:francois.gouteno...@univ-lemans.fr> Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/stage.php?stage=18098 <https://cnrsformation.cnrs.fr/stage.php?stage=18098> Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=18104 <https://cnrsformation.cnrs.fr/stage.php?stage=18104> -- Diese Nachricht wurde von meinem Android-Gerät mit K-9 Mail gesendet. Helmholtz-Zentrum Berlin für Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Dr. Karl Eugen Huthmacher, stv. Vorsitzende Dr. Jutta Koch-Unterseher Geschäftsführung: Prof. Dr. Bernd Rech (kommissarisch), Thomas Frederking Sitz Berli
Mixed refinement Topas example
Dear Rietveld users, I am starting with Topas5.0 commercial, and I would like to do a mixed X-Ray-Neutron refinement directly on GUI mode. Does anyone can send me an example of *.PRO file or even an *.INP file to to the refinement in launch mode. The neutron data are with constant wavelength. Thanks in advance. -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 --- L'absence de virus dans ce courrier électronique a été vérifiée par le logiciel antivirus Avast. https://www.avast.com/antivirus ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Jana2006 example TOF_HRPD_ISIS
Dear Rietveld users, I am currently working on neutron data (HRPD_ISIS) with Jana_2006. I have some difficulties to start my refinement (unexpected error : correction for singularities too large) Does anyone can send me example file on simple compounds (LaB6, Y2O3, …) Thank in advance, François Goutenoire -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Occupancy factors for mixed site in TOPAS
Dear Rietveld users, One more question ! I am unable to find the way to constraint occupancy factor for mixed sites in Topas in GUI mode. Sorry for this basic question, but I did not find any examples in Archives Mailing List / Topas Wiki / or even in the Topas examples Best whishes, François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Occupancy factors for mixed site in TOPAS
Thanks to every one. It was not so difficult in fact . Best whishes, François Le 19/02/2019 à 11:02, François Goutenoire a écrit : Dear Rietveld users, One more question ! I am unable to find the way to constraint occupancy factor for mixed sites in Topas in GUI mode. Sorry for this basic question, but I did not find any examples in Archives Mailing List / Topas Wiki / or even in the Topas examples Best whishes, François ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Fullprof multi pattern (TOF + RX)
Dear Rietveld users, One more question ! Does any one has performed a mixed (TOF+RX) refinement with Fullprof ? I would like to have an *.pcr file for model. Best Whishes, Francois -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Bond Valence Restraints in Topas
Dear Rietveld users, especially Topas users, I am now exploring the TOPAS in launch mode with some possibilities I am trying to use the Bond Valence Restraints on the ZrW2O8 (Tutorial 17 from John Evans) I am difficulties to run the Bond Valence Restraints see files on the link http://perso.univ-lemans.fr/~fgouten/Topas If some one have used such restraint ? Best whishes François Goutenoire -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Bond Valence Restraints in Topas
Dear all,
At least I have the beginning of my question :
The labeling of the atoms are not needed !!!
'---Bond valence
Penalty-
' this is valence penalty for a W site
'
prm !val_weight 1.0 'this weights the valence penalties relative to
other penalties
atomic_interaction W1_0_val = (Exp((1.917-R)/0.37));
ai_radius 2.5 ai_sites_1 W1 ai_sites_2 "O4 O1 O1 O1 O3" penalty =
val_weight ( W1_0_val-6)^2;
' instead of : ai_radius 3.5 ai_sites_1 W1 ai_sites_2 "O4_0 O1_8 O1_0
O1_6 O3_0" penalty = val_weight ( W1_0_val-6)^2; WRONG !
prm W1_0_num = W1_0_val/4;:4.25724` ! Divided by the site symmetry 4
It gives the same solution as BondStr
---
=> Bond-valence and coordination of atom: W1 occupancy: 1.000( 0)
---
(W1 )-(O1 ) : 1.9408( 0) 0.938( 0)
(W1 )-(O1 ) : 1.9408( 0) 0.938( 0)
(W1 )-(O1 ) : 1.9408( 0) 0.938( 0)
(W1 )-(O3 ) : 2.4695( 0) 0.225( 0)
(W1 )-(O4 ) : 1.8435( 0) 1.220( 0)
Coordination number: 5 Eff.Coor. number: 5.00 for atom: W1
Average distance : 2.0271( 0) Distortion: 122.539 xE-04
Predicted distance: 1.8495 Single bond-valence S= 1.200
Valence: 6.000
Sums: 4.257( 0)
Deviation from the Valence Sum Rule (r1,%dev): -1.743 29.045
{r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi}
Deviation from the Equal Valence Rule (r2): 0.332
{r2=>rms}
I need now to see the penalties !! need also some help !
Best whishes, François
Le 07/03/2019 à 16:03, François Goutenoire a écrit :
Dear Rietveld users, especially Topas users,
I am now exploring the TOPAS in launch mode with some possibilities
I am trying to use the Bond Valence Restraints on the ZrW2O8 (Tutorial
17 from John Evans)
I am difficulties to run the Bond Valence Restraints see files on the
link
http://perso.univ-lemans.fr/~fgouten/Topas
If some one have used such restraint ?
Best whishes François Goutenoire
++
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--
*****
Pr. Francois GOUTENOIRE
e-mail: francois.gouteno...@univ-lemans.fr
Tel: 02.43.83.33.54
FAX: 02.43.83.35.06
Skype Entreprise visio conférence
Département des Oxydes et Fluorures
Institut des Molécules et des Matériaux du Mans
IMMM - UMR CNRS 6283
Université du Maine - Avenue Olivier Messiaen
F-72085 Le Mans Cedex 9
FRANCE
*
Formation Rietveld CNRS 2019
https://cnrsformation.cnrs.fr/stage.php?stage=19089
Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés.
https://cnrsformation.cnrs.fr/stage.php?stage=19093
Bibliographie
https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title
https://orcid.org/-0001-5339-3002
++
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Helping system for heavy load
Hello everyone, Far away from the pure Rietveld question... We have a beautiful XRK900 (furnace) system associated with our latest powder diffractometer. However, the temperature chamber associated with Z-Stage is relatively heavy (15-20Kg ?) and the tie is on the back panel and the arm stretched. This poses us problems because we are not very strong ! and we do not want to hurt our backs ! Do you known some system to help us ? Small electric hoist ? . Thank you in advance for your return Sincerely, François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19353 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
IRF file in Jana
Dear Rietveld Users I would like to use IRF file in Jana in order to do Size-Strain analysis. But in the Tools/Powder/Export IRF File is not active ? Thanks in advance, François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://cnrsformation.cnrs.fr/stage.php?stage=20108 Formation EDX CNRS 2020 https://cnrsformation.cnrs.fr/stage.php?stage=20267 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=20112 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Hyper-Lorentzian effect on quantitative analysis
Dear Rietveld users, I have some industrial compound presenting a strong hyper-Lorentzian peak shape (eta=1.1 with HighScore). When we calculate the amorphous content after an internal standard addition, the result is 40%. The micro-absorption effect has been minimized (mu of the internal standard is closed to the compound). But with some electronic transmission analysis no amorphous is observed. The question is : Does a strong hyper-Lorentzian peak shape could influence quantitative analysis ? François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS 2020 https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Hyper-Lorentzian effect on quantitative analysis
Dear Rietveld users, Thank you very much for all your responses, it will help us move forward on the subject. Unfortunately, I cannot say more because of an NDA. But it still looks very interesting from a fundamental point of view. Best whishes, françois Goutenoire Le 03/03/2021 à 18:47, Mendenhall, Marcus H. (Fed) a écrit : Is it really amorphous content, or is there a whole bunch of very fine nanocrystalline stuff or material with a very high defect density that is widening the peak? If the fitter is having trouble matching the peak shape, it may be ascribing a fairly arbitrary portion between amorphous and crystalline. Marcus Mendenhall Materials Measurement Science Division National Institute of Science and Technology 100 Bureau Dr. stop 8370 (217/B115) Gaithersburg, MD 20899 USA Phone: +1-301-975-8631 during COVID-19 response period: Home phone: 301-916-5486 Cell: 615-293-3120 On Mar 3, 2021, at 7:34 AM, François Goutenoire wrote: Dear Rietveld users, I have some industrial compound presenting a strong hyper-Lorentzian peak shape (eta=1.1 with HighScore). When we calculate the amorphous content after an internal standard addition, the result is 40%. The micro-absorption effect has been minimized (mu of the internal standard is closed to the compound). But with some electronic transmission analysis no amorphous is observed. The question is : Does a strong hyper-Lorentzian peak shape could influence quantitative analysis ? François -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fcnrsformation.cnrs.fr%2Fdiffraction-des-rayons-x-sur-materiaux-polycristallins%3Faxe%3D135&data=04%7C01%7Cmarcus.mendenhall%40nist.gov%7C6e1cde8aec7f4b0a22f908d8de40e15f%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637503717543667809%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=9gZI92veVdDCLrWYKl0yrXubDMwEUmE25mlMINC6DYo%3D&reserved=0 Formation EDX CNRS 2020 https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fcnrsformation.cnrs.fr%2Ffluorescence-x-edx%3Faxe%3D135&data=04%7C01%7Cmarcus.mendenhall%40nist.gov%7C6e1cde8aec7f4b0a22f908d8de40e15f%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637503717543672776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=x8bUNVf2BOq7ieMi4rxcGiyMaf8urlMcL9mdS96lmQI%3D&reserved=0 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fcnrsformation.cnrs.fr%2Fcaracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x%3Faxe%3D135&data=04%7C01%7Cmarcus.mendenhall%40nist.gov%7C6e1cde8aec7f4b0a22f908d8de40e15f%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637503717543672776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=poVfPX20d0oyP2hPSijvyNFCrmqKXlQIIX0FPr%2FbnQ0%3D&reserved=0 Bibliographie https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fscholar.google.fr%2Fcitations%3Fhl%3Dfr%26user%3DqC-lmN4J%26view_op%3Dlist_works%26authuser%3D1%26sortby%3Dtitle&data=04%7C01%7Cmarcus.mendenhall%40nist.gov%7C6e1cde8aec7f4b0a22f908d8de40e15f%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637503717543672776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=RtgAB7fNy3VIqLDR1hoNyexqtir8Z1mHXSbG2Q%2B0a%2BQ%3D&reserved=0 https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Forcid.org%2F-0001-5339-3002&data=04%7C01%7Cmarcus.mendenhall%40nist.gov%7C6e1cde8aec7f4b0a22f908d8de40e15f%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637503717543672776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=5PnfX1KDGdijLrs4taQu%2Bi0lfu87dfh4%2BhGvChowCmE%3D&reserved=0 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list
C60 orthorhombic structure
Dear Rietveld users, We are currently looking for the atomic structure (cif file) of the C60 Orthorhombic cell The previous paper : "Structure and superconductivity of single crystalline C60" from Koichi Kikuchi et al. Physica C in 1975 The cell parameters are given a=25.011 Ang, b=25.582 Ang. c=10.003 Ang. Space group Pbnm but there is not atomic position in the paper. Best regards, françois Goutenoire -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS 2020 https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: C60 orthorhombic structure
Dear Rietveld users, Sorry for the mistake, the paper was published in 1991. I put the paper in the link http:\\perso.univ-lemans.fr\~fgouten\C60 From the previous answer it seems that it is not really realiable. Best wishes françois Goutenoire Le 24/09/2021 à 12:05, francois Goutenoire a écrit : Dear Rietveld users, We are currently looking for the atomic structure (cif file) of the C60 Orthorhombic cell The previous paper : "Structure and superconductivity of single crystalline C60" from Koichi Kikuchi et al. Physica C in 1975 The cell parameters are given a=25.011 Ang, b=25.582 Ang. c=10.003 Ang. Space group Pbnm but there is not atomic position in the paper. Best regards, françois Goutenoire ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS 2020 https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Commercial contact GE for X-ray tube
Dear Rietveld users, I have lost my commercial contact to buy an X-ray tube from GE. Does any one can help me ? Best wishes François -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS 2020 https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS 2020 https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Variable Step Size reference
Dear Rietveld users, I am currently looking for a reference for the strategy of collecting XRD data on lab diffractometer. With the help of new diffractometers we can collect the data in the VCT (Variable Counting Time). This last method has been studied by IC Madsen and RJ Hill (1994). Now we can also collect the data with different step size for a long two theta range (example : from 5 to 150 two theta) with some different steps size depending of the FWHM evolution (example 0.013 / 0.026 and 0.039). After the data can be easily modified to get the 0.013 step (HighScorePlus). Is there any good paper about this VCT -VSS (Variable Step Size) methodology ? Best wishes, Francois -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Sealing capillary in a glove box
Dear Rietveld users, We are currently working with some very hygroscopic compounds in capillaries. These capillaries are fill in a glove box (N2). How can we sealed these capillaries (borosilicate) in the glove box ? Best wishes, François -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
How to publish structure determination from powder easily !
Dear Rietveld users, Quite a strange question : what is the best journal to publish structure determination from powder ? I/We are publishing structure determination from now more than 25 years (see our work below). But I have the feeling that it is more and more difficult to publish these articles, in fact I think that the editor and the reviewers do not have the knowledge of the difficulty to solve structure from powder. In some recent case, we had a huge difficulty to publish the paper on La34Mo8O75. See below our response to an editor after the reject of our manuscript : https://perso.univ-lemans.fr/~fgouten/Structure_Determination_Powder I will be pleased to ear a comment to this feeling. Best wishes, François -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
How to publish structure determination from powder easily ! (with the good link !!)
Dear Rietveld users, Quite a strange question : what is the best journal to publish structure determination from powder ? I/We are publishing structure determination from now more than 25 years (see our work below). But I have the feeling that it is more and more difficult to publish these articles, in fact I think that the editor and the reviewers do not have the knowledge of the difficulty to solve structure from powder. In some recent case, we had a huge difficulty to publish the paper on La34Mo8O75. See below our response to an editor after the reject of our manuscript : https://perso.univ-lemans.fr/~fgouten/Structure_Determination_Powder I will be pleased to ear a comment to this feeling. Best wishes, François -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: [EXT] [External] Re: Step-like basline
ten get email from b...@indiana.edu <mailto:b...@indiana.edu>. Learn why this is important <https://urldefense.com/v3/__https:/aka.ms/LearnAboutSenderIdentification__;!!IKRxdwAv5BmarQ!fFhSHn4S5iEzkW-O9lvWG-OzoqK_2SKhRniGa71nxuOL3GcxiyD83i2mnNN0Z48HPkn4zjKqH-aqqA$> Hello Shay, I think it is probably related to "tube tails". You can read about this in the literature (e.g., on the BGMN web site) and you can model it in some Rietveld software such as Topas. You don't normally notice this but it becomes apparent with higher-intensity peaks. Regards, Dave -- *From:* rietveld_l-requ...@ill.fr <mailto:rietveld_l-requ...@ill.fr> <mailto:rietveld_l-requ...@ill.fr>> on behalf of Fernando Igoa <mailto:fer.igoa.1...@gmail.com>> *Sent:* Sunday, September 3, 2023 3:06 AM *To:* Shay Tirosh <mailto:stiro...@gmail.com>> *Cc:* Rietveld List (rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>) <mailto:rietveld_l@ill.fr>> *Subject:* [External] Re: Step-like basline This message was sent from a non-IU address. Please exercise caution when clicking links or opening attachments from external sources. Hey Shay, Are you using a motorized slit during the measurement? These may open up abruptly to compensate for the angular dependence of the footprint and thus generate an abrupt increase in the intensity. Hope it helps :) On Sun, Sep 3, 2023, 8:50 AM Shay Tirosh <mailto:stiro...@gmail.com>> wrote: Dear Rietvelders I am attaching a zoom-in on a diffraction profile. My question is what is the origin of the step-like profile next to a very large reflection peak? Is it a sample preparation problem? Is it part of the baseline? Thanks Shay -- ++ Please do NOT attach files to the whole list <mailto:alan.he...@neutronoptics.com> > Send commands to mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ <https://urldefense.com/v3/__http:/www.mail-archive.com/rietveld_l@ill.fr/__;!!IKRxdwAv5BmarQ!fFhSHn4S5iEzkW-O9lvWG-OzoqK_2SKhRniGa71nxuOL3GcxiyD83i2mnNN0Z48HPkn4zjJTf8rNHg$> ++ ++ Please do NOT attach files to the whole list <mailto:alan.he...@neutronoptics.com> > Send commands to mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- TU Bergakademie Freiberg Dr. R. Kleeberg Mineralogisches Labor Brennhausgasse 14 D-09596 Freiberg Tel. ++49 (0) 3731-39-3244 Fax. ++49 (0) 3731-39-3129 ++ Please do NOT attach files to the whole list <mailto:alan.he...@neutronoptics.com>> Send commands to mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- __ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <mailto:alan.he...@neutronoptics.com>> +33.476.98.41.68 http://www.NeutronOptics.com/hewat <http://www.neutronoptics.com/hewat> <http://www.neutronoptics.com/hewat> __ -- TU Bergakademie Freiberg Dr. R. Kleeberg Mineralogisches Labor Brennhausgasse 14 D-09596 Freiberg Tel. ++49 (0) 3731-39-3244 Fax. ++49 (0) 3731-39-3129 ++ Please do NOT attach files to the whole list mailto:alan.he...@neutronoptics.com>> Send commands to mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- * Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE
Legendre polynomial coefficient
Dear Rietveld users I have some data collected on a synchrotron line on reflection mode. The sample is an ancient steel (Fe alpha + Fe3C). The aim is to analyzed Fe/Fe3C in order to get the carbon content. The total scattering volume is obviously not constant with 2 theta. We can observe an increase of the background and the Rietveld refinement is not possible, but the Le Bail fit is good (see on the link). In order to get a good Rietveld refinement, I would like to modified the data (Sorry !! I known is not acceptable ! Joke). The idea is to use the background to modified the intensities, in order to get a flat background. I would like to use the Legendre polynomials coefficients to do this correction. Does someone know how to to that ? Link for the images https://perso.univ-lemans.fr/~fgouten/Legendre Best wishes, francois -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Legendre polynomial coefficient
Dear Rietveld Users, The correction of the data with the Legendre polynomials coefficients was too difficult. I have used HighScore to extract the background and to correct the data with the relation : I corrected = I obs / I background done with Excel The final result is not too bad !! All the informations are in the link Link for data + the Jana refinement https://perso.univ-lemans.fr/~fgouten/Legendre Best wishes, francois Le 27/03/2024 à 15:23, francois Goutenoire a écrit : Dear Rietveld users I have some data collected on a synchrotron line on reflection mode. The sample is an ancient steel (Fe alpha + Fe3C). The aim is to analyzed Fe/Fe3C in order to get the carbon content. The total scattering volume is obviously not constant with 2 theta. We can observe an increase of the background and the Rietveld refinement is not possible, but the Le Bail fit is good (see on the link). In order to get a good Rietveld refinement, I would like to modified the data (Sorry !! I known is not acceptable ! Joke). The idea is to use the background to modified the intensities, in order to get a flat background. I would like to use the Legendre polynomials coefficients to do this correction. Does someone know how to to that ? Link for the images https://perso.univ-lemans.fr/~fgouten/Legendre Best wishes, francois -- * Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is onhttp://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- ***** Pr. Francois GOUTENOIRE e-mail:francois.gouteno...@univ-lemans.fr Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caracterisation des Composés Cristalisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002 ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Structural refinement with variable divergence slit
Hi all rietveld users, We would like to use the variable slit attached with our diffractometer for Rietveld refinement. I have read the basic papers on the subject : Modern Powder Diffraction + the paper by M.E.Bowden et al « Comparison of intensities from fixed and variable divergence X-ray diffraction experiments » in Powder Diffraction, Vol 6, No. 2, June 1991 + the few lines in the Lebail site « low FWHM and Rp» found at http://pcb4122.univ-lemans.fr/powdif/low_fwhm_and_rp.html. my questions are : is there a large discrepancy to the theoretical expression : IFDS/IVDS=1/sin(theta) ? then could we simply applied this correction on the data, and then performed a regular Rietveld refinement with Fullprof or GSAS ? Is there any comparison beetwen structural data obtained by the both FDS (Fixed Divergence Slit) and VDS (Variable Divergence Slit) ? Thanks in advance, /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. François Goutenoire Laboratoire des Fluorures UPRES 6010 Av. Olivier Messiaen 72085 Le Mans Cedex Tel : 02.43.83.33.53 Fax : 02.43.83.35.06 E-Mail : [EMAIL PROTECTED] /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
Postdoctoral Position (URGENT)
Postdoctoral Position Postdoc position funded by the « Region des pays de la Loire » could be available at the « Laboratoire des Fluorures » of « Universite du Maine » (Le Mans , France) for the following project : We have recently discover a new class of fast oxide-ion conductor based on La2Mo2O9 (Nature, vol 404, 856-858). These materials attract considerable interest for both fundamental and technical reasons, due to their important fields of application, among which solid oxide fuel cells, oxygen sensors, or oxygen pumping devices. More work is needed in order to fully characterise the structure and properties of this new class of material. The candidate will work on synthesis (powder, single crystal) by solid state reaction, on structural characterisation (X-ray powder and single crystal diffraction, electron diffraction JEOL2010), on physical characterisation (impedance spectroscopy). Candidate with different knowledge related to the characterisation of fast oxide-ion conductor are also invited to postulated. Information (in French) on our laboratory are available on our site http://www.univ-lemans.fr/sciences/fluorures/ldf.html Our laboratory will submit a proposition (a candidate + a subject), closing date 21 Mai 2000. In case of acceptance, the position is available for 11 month with a possible extension. The salary is about 12000FF per month. The applicant should hold a PhD degree, be younger than 35. Application including a CV, a list of publications (and references) should be adressed by E-Mail to me . Address : Laboratoire des Fluorures Universite du Maine Av. Olivier Messieaen BP 535 72000 Le Mans France /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. François Goutenoire Laboratoire des Fluorures UPRES 6010 Av. Olivier Messiaen 72085 Le Mans Cedex Tel : 02.43.83.33.53 Fax : 02.43.83.35.06 E-Mail : [EMAIL PROTECTED] /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
Pcr file for mixed Neutron+Xray for magnetic structure
Dear colleagues, I used to work with the Rietvield 's program called Fullprof under many conditions of refinement on powder (X-ray and/or neutron data at different temperatures). I know how to refine neutron data files with nuclear and magnetic contributions. I am able to refine the structure by coupling X-ray and neutron data, but the same procedure doesn't work if I try to refine the magnetic structure. Is it possible to couple both neutron and X-ray data set with the ultimate goal of refining the magnetic structure? My problem is that I have the advantage of refining some atomic positions better by X-ray and so I would like to retain that advantage by using both X-ray data along with neutron data. I'm just asking you to send me an example of a pcr's file to solve my problem. Thanks in anticipation Francois Goutenoire /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. François Goutenoire Laboratoire des Fluorures UPRES 6010 Av. Olivier Messiaen 72085 Le Mans Cedex Tel : 02.43.83.33.53 Fax : 02.43.83.35.06 E-Mail : [EMAIL PROTECTED] /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
Correction for variable slit with Fullprof
Dear colleagues, I have data collected in a Bruker diffractometer D8 in variable divergent slits V6/V6, I would like to correct the data by using the ICORR variable and the file COR.COR in the program FULLPROF. Does anyone have use this option ? it seems that it does not work. My file for the correction is below : Fichier de correction V6/V6 I(FDS)=correction*I(VDS) 5.00 2.063901 10.00 1.035891 15.00 0.695004 20.00 0.525933 25.00 0.425630 30.00 0.359757 35.00 0.313607 40.00 0.279838 45.00 0.254382 50.00 0.234809 55.00 0.219584 60.00 0.207697 65.00 0.198463 Thanks Francois Goutenoire /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. François Goutenoire Laboratoire des Fluorures UPRES 6010 Av. Olivier Messiaen 72085 Le Mans Cedex Tel : 02.43.83.33.53 Fax : 02.43.83.35.06 E-Mail : [EMAIL PROTECTED] /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
Evolution of the resolution versus diameter
Dear Rietveld users, I would like to know if someone have test the evolution of the resolution versus the diameter of the goniometer. We have in the lab a D8 with the Bragg-Brentano geometry, sollers 2°, Variable Slits (Divergent and Anti-Scattering), Sollers 2° with a secondary monochromator.( see Armel Web site for more information). The resolution measured on Nist 1976 is roughly 0.045° for the first peak at 25° (K alpha copper) with the smallest diameter 430mm. The goniometer diffractometer is ajustable to 430, 500 et 600mm. Before testing this evolution by myself I would like to know if some one have done such test, what can we obtained in term of increase of the resolution, lost in counting, decrease of asymmetry at low angle . François Dr. François Goutenoire Maître de Conférences Assistant Professor Laboratoire des Oxydes et des Fluorures Av. Olivier Messiaen 72000 Le Mans, France Tel:02.43.83.33.53 Fax:02.43.83.35.06 http://www.univ-lemans.fr
Hyper Lorentzian peak shape
Dear Rietveld users, I am currently working on Williamson-Hall graph in order to check strain effect on some new phase. I have some hyper-lorentzian peaks eta>1 from a pseudo-Voigt decomposition , then I am not able to get BetaL and BetaG from Winplotr decomposition. Does anyone have an idea ? Francois Goutenoire Laboratoire des Oxydes et des Fluorures, UMR6010.
X-ray data on organic compouds
Dear rietveld users, I am looking for nice X-ray data on organic compounds in order to check : autoindexation , space group analysis and ab-initio resolution methodology. I am interesting by the data published with the paper : Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH….. The link http://www.powderdata.info /Give this : Data and metadata was due to be available here from 1st April 2005 to coincide with the paper publication of Florence et al., Journal of Applied Crystallography (2005) Volume 38 Pages 249-259. We regret that there will be a delay in achieving this due to some contractual issues. We are working to resolve these as quickly as possible; please check back in late De/ Does anyone have these data ? Best Whishes, François Goutenoire Laboratoire des Oxydes et Fluorures, UMR6010 France.
TOF profil problem
Dear Rietveld Users, I am currently trying to work with TOF (HRPD – ISIS) data with Fullprof. In order to learn more about the diffractometer and the profile I have started with a standard : the CeO2 Sharp from the Round Robin (Balzar). I have done a pattern matching refinement, but I fell that my profile is not so great Rwp around 15%. I have read the nice and pedagogical Chapter 4 from Neutron Rietveld Refinement from R.B. Von Dreele in the Reviews in Mineralogy (n°64) and the Fullprof manual but I am still lost. The profile in TOF is really more complicated than a simple pseudo-Voigt function ! My questions / requests: - I have the gamma values in the IRF and the PCR file, but in the Edit Pcr I am unable to get them ? - Instrumental resolution function for HRPD/ISIS L. Chapon 12/2003 - ! To be used with function NPROF=9 in FullProf (Res=5) - ! Bank 1 - ! Type of profile function: back-to-back expon * pseudo-Voigt - NPROF 9 - ! Tof-min(us) step Tof-max(us) - TOFRG 15000. 1. 115000.0 - ! Dtt1 Dtt2 Zero - D2TOF 48288.88670 -4.66859 -3.015 - ! TOF-TWOTH of the bank - TWOTH 168.33 - ! Sig-2 Sig-1 Sig-0 - SIGMA 0.736 120.766 0.000 - ! Gam-2 Gam-1 Gam-0 - GAMMA 0.000 4.095 0.000 - ! alph0 beta0 alph1 beta1 - ALFBE 0.00 0.024506 0.152657 0.012394 - END Sig-2 Sig-1 Sig-0 Xt Yt Z1 Z0 Size-Model ! 0.736 318.676 -66.849 <- Instr. par. + shifts. Only shifts are refined 0.000 197.910 -66.849 0.000 0.000 0.000 0.000 0 0.00 71.00 81.00 0.00 0.00 0.00 0.00 ! Gam-2 Gam-1 Gam-0 LStr LSiz ! -3.682 16.132 0.000 <- Instr. par. + shifts. Only shifts are refined -3.682 12.037 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 - For HRPD there is an IRF file with NPROF =9, is it possible to use NPROF =13 and if yes, does anyone have such IRF file ? or how create such file ? - For constant wavelength, we can use a special order for the refinement variables /Scale/Flat Background/W/Eta…. Is there any same rules for TOF refinement ? - Does anyone have done such works with GSAS on the same data ?, in order to compare the reliability factors. Thanks in advance, -- Dr. François Goutenoire Maître de Conférences, IUT Le Mans Laboratoire des Oxydes et Fluorures, UMR6010 Avenue Olivier Messiaen, 72085 Le Mans, Cedex 9
Re: powder diffractometers with high temperature attachment
Hi We have for now 5 years an HTK12 (1200°C maximum) with a MPD + X’Cellerator. This is really a nice ‘combinaison’, with new fast detectors (X’Cellerator, Vantec …..) you can have a nice counting statistic in few minutes (15-25 minutes). Recently I have explore the WO3 phase transitions as a school case for second order phase transitions, from RT to 930°C in 22 Hours Step in temperature 25°C (37 temperatures scanned) measured from 12 to 90° (2 theta). It gives very large counting I Max 16 for the more symmetric compound at 930°C. /I can send the data if asked./ I order to increase the intensity, we use larger slits (manual divergent slit 0.5°/1° and also larger Sollers Slit 0.04° instead of the usual 0.02°). The thermal linearity of the HTK12 is really good, test with some Y2O3 from 20 to 1200°C during the testing phase, the homogeneity is also really good this is a furnace not a strip. Calibration of the temperature is not so evident for really precise value, but new in models the thermocouple is closer to the sample. In our lab, for few years the furnace was used during single nights, mounting time (10 to 15 minutes). If, you can tested your system, Y2O3 is really nice. Leopoldo Suescun wrote: Hi, May I ask your help with this not specifically Rietveld-related question? I'm helping a colleague buy a new powder diffractometer with high temperature attachment but I myself have little experience with this particular attachment. I'd appreciate if anyone could comment on the three most popular Rigaku, Panalytical and Bruker systems that offer these attachments. Mainly: simplicity of operation/mounting, temperature stability, typical data collection speeds (comparing Rietveld quality data in a typical range 20-120 with/without high-T chamber) and price/value relation. He's on a hurry so comments are welcome and will be useful before Wednesday. Thanks in advance for your kind help. Leo -- Dr. François Goutenoire Maître de Conférences, IUT Le Mans Laboratoire des Oxydes et Fluorures, UMR6010 Avenue Olivier Messiaen, 72085 Le Mans, Cedex 9
Re: Virtual crystallographic Calculators V.2
Dear Rietveld users, A small Excel sheet + some explanations in french (sorry !) I hope that I am giving the good answer https://perso.univ-lemans.fr/~fgouten/Irradiation_Area Best wishes, Francois Le 15/10/2024 à 13:04, Nelson Duarte a écrit : Dear Colleagues, I`m trying to access a Virtual crystallographic Calculators V.2 at webpagge http://mill2.chem.ucl.ac.uk/ccp/web-mirrors/krumm/html/xray/vcc.html but are offline Anyone knows a similar website for the calculation of the slit size, (Incident Slit and Irradiation Area) ? Thanks in advance Best regards Nelson ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is onhttp://www.mail-archive.com/rietveld_l@ill.fr/ ++ -- Francois Goutenoire Chef du Département Chimie IUT Le Mans Avenue Olivier Messiaen, 72085 - LE MANS Cedex 09 iut.univ-lemans.fr <https://iut.univ-lemans.fr> <https://www.facebook.com/LeMansUniversite> <https://twitter.com/LeMansUniv> <https://www.instagram.com/lemansuniversite/?hl=fr> <https://www.youtube.com/channel/UCGcQ5RW44I0xEIg4pNS69pg> <https://www.linkedin.com/school/universit%C3%A9-du-maine-le-mans-laval/> Membre de l'alliance d'universités européennes COLOURS ***** Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr Chef du Département Chimie de l'IUT du Mans Tel(IUT): 02.43.83.34.26 Tel (IMMM): 02.43.83.33.54 FAX: 02.43.83.35.06 Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Elaboration et Caractérisation des Composés Cristallisés (E3C) Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE * Formation Rietveld CNRS https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135 Formation EDX CNRS https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4J&view_op=list_works&authuser=1&sortby=title https://orcid.org/-0001-5339-3002++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
