Re: recommended questions to XRD supplier.
Hi Shay, We owe Aeris, so maybe I can provide some experience. The external loader is absolutely outstanding and adds flexibility to the experiment - no need to stop the experiment to load/unload samples as with Miniflex, D2 or TDM-20. Overnight/weekend measurements of up to six samples - very nice. This instrument is very good for high sample throughput. They use a set of pre-defined measurement programs to do this, and that has both positive and negative aspects. On the positive side, if the measurements are more or less routine, there is no need to set every parameter every time - you just select a program. The negative side is the lack of flexibility - the need to use an external PC to prepare programs. Also, a small thing, when selecting a step size larger than the pixel size, the detector doesn't bin, but skips channels. No idea why. This leads to a more serious problem - all telemetry is effectively hidden from the user. Cabinet temperature, coolant flow, fan speed, tube temperature, etc. - Everything is locked behind engineer level access, requiring a dongle or temporary access with a two-hour, one-time key. I really don't like the idea of important parameters being hidden. They also lock everything on the internal PC, saying it is for stability. Anyway, the virtual keyboard disappears from time to time, which makes me wonder. What they don't tell you is that the internal PC is actually locked up with Sentinel protection plus Windows 10 AppLocker and DeviceGuard, which means you can't install XRDMP creator (the software used to create measurement programs) on it. I also don't understand why they keep the tube so hot. On our instrument, the tube temperature is kept between 38 and 40 ºC. On the large instruments, the water temperature in the chillers is usually 20 degrees lower, which makes me wonder why it is so hot in Aeris. The Spellman generator is a special order from Panalytical. We have already replaced one because the first one delivered died a few days after the instrument was installed. The second one lasted about 4 years and now needs to be replaced (no chance as Panalytical left Russia). We also had (and still have) a very annoying bug with axis initialization, and I think the company is still fighting it. For some reason, the tube axis would not initialize during instrument startup. There have been several fixes with each release, including the sample loading arm. We didn't have any problems with the arm, but I would ask them some questions. Feel free to ask me more, if you have additional questions. Kind regards, Eduard From: Shay Tirosh Sent: Wednesday, June 14, 2023 9:50 AM To: rietveld_l@ill.fr Subject: recommended questions to XRD supplier. Dear Rietvelds, We are currently exploring the possibility of acquiring a new benchtop XRD instrument, specifically the Benchtop XRD from Malvern-Pananalytical. We have scheduled a Zoom meeting with the supplier to discuss this further. Before the meeting takes place, I would like to prepare by gathering relevant information. Could you please provide some recommended questions that we can ask the supplier? We aim to gain a comprehensive understanding of the instrument and compare its performance to other options available. Feel free to suggest and comment. Thank you for your assistance. Best regards, Shay -- Dr. Shay Tirosh Materials Scientist. With focusing on Photovoltaics, Electrochemistry, Thin film coatings, and nanotechnology. Mobile: +972-(0)54-8834533 Email: stiro...@gmail.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/ ++ ++ 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: ITC scattering factors: Table 6.1.1.1: Ne
Hi Matthew, I checked 2006 edition (the last available at IUCr), and the value in the table is 2.517 for both s=0.60 and 0.65. Regards, Eduard From: Matthew Rowles Sent: Tuesday, April 11, 2023 2:12 PM To: RIETVELD_L Distribution List Subject: ITC scattering factors: Table 6.1.1.1: Ne Hi all Does anyone have current/past editions of IT volume C lying around? I think there is a typo in the scattering factors for neutral Ne in Table 6.1.1.1. I have the 3rd edition (2004) For s=0.60 and 0.65, the scattering factor is given as 2.517. From Cromer & Mann (1968)*, I'd expect the first value to be about 2.787, but the other values don't match exactly, either. Any ideas on what the actual value should be? Thanks Matthew *https://www.osti.gov/servlets/purl/4555098 ++ 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 archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Empyrean change in configuration
Dear Breogán Pato, not that I offer some assistance, but have a word of advice. I know that PANalytical people read the list, so for them and other experts a little bit more information is required to assist with your issue. Could you please be more specific? What kind of problems you face? For example, high tail of the primary beam, complete intensity cut-off, something else? What is the configuration of your machine? Sample holder type, primary beam optics, if any, slits configuration? What kind of detector do you use? I hope that helps. Kind regards, Eduard Levin From: Breogán Pato Doldán Sent: Tuesday, June 11, 2019 12:08 PM To: rietveld_l@ill.fr Subject: Empyrean change in configuration Dear Rietvelders, First of all, I would like to thank you for your help. I joined the mailing list during the first year of my PhD studies. The Rietveld mailing list has proved to be a quite useful tool through these years. I have just arrived to a new lab and I am the only one with some XRPD experience. Several months ago an Empyrean from Panalytical was installed in the lab. The diffractometer is configured on transmisión. I have had some problems recording data at low angles (below 5 degrees) ¿Has anyone had the same problem? Best regards, Breogán Pato ++ 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 archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: error bars of lattice parameters
Dear Jin Peng, that is a bit time consuming, but possible. I suggest reading NIST SRM certificates, they contain description of sampling, data collection and treatment. For example, LaB6: https://www-s.nist.gov/srmors/view_cert.cfm?srm=660C That should give you a general idea. Kind regards, Eduard Levin From: Peng, Jin Sent: Monday, February 20, 2017 6:44 AM To: rietveld_l@ill.fr Subject: error bars of lattice parameters Dear all, I was required by an referee to “provide an accurate and thorough accounting of the experimental error on the lattice parameters”. My lattice parameters are taken from Rietveld refinement of powder XRD and from Neutron scattering measurements. I can only get error bars from the fitting program. How should I account all errors in the experimental process? Best! Jin Peng Nanjing University ++ 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 archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
RE: Parafocussing definition?
Dear James, For me too, please, if it would not be much of a trouble. Thank you in advance! Eduard On Mon, 2 May 2016 11:09:31 +, Cline, James Dr. (Fed) wrote > Bob Cheary and I developed and presented a workshop several times in the > 1990's that included a discussion of this issue. I can send you the notes > for it ifyou would like them. > > Jim > > > James P. Cline > Materials Measurement Science Division > National Institute of Standards and Technology > 100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ] > Gaithersburg, MD 20899-8523 USA > jcl...@nist.gov > (301) 975 5793 > FAX (301) 975 5334 > > From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr]On Behalf > Of Matthew Rowles > Sent: Monday, May 02, 2016 1:53 AM > To: RIETVELD_L Distribution List > Subject: Parafocussing definition? > > > Hi all > > > > I've been trying to find a good explanation of what parafocussing (wrt > Bragg-Brentato geometry) actually is, but haven't been able to find one. > > > > Klug and Alexander just reference Brentano's papers. > > > > "The Basics of Crystallography and Diffraction" 2nd ed say that B-B geometry > is "semi-focussing" because the sample is flat, and not curved to follow the > focussing circle (this doesn't sound right to me) > > > > Brentano, J Appl. Phys. 17, 420 (1946) says that a ray reflecting off the arc > defined by ACB where A is the source, C is the centre of the gonio, and B is > the detector (ie the focussing circle) is automatically parafocussing, > because youonly can establish the location of the crystallites, not their > orientation, but then goes on to say that you can actually find the > orientation, as the lattice plane normal bisects the angle ACB. > > > > I also haven't been able to find a use of the word "parafocus" outside of the > diffraction literature, so I can't see how the word is used elsewhere. > > > > Any ideas? > > > > > > Matthew -- Open WebMail Project (http://openwebmail.org) ++ 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: Powder Diffraction Discussion Group on Facebook
Davide, I apologize for not being precise. I meant ‘no relevant search mechanism’. Of course there is some search engine, but it suffers the same illnesses: ‘infinite scrolling’ instead of complete list, no complex filtering. Eduard. From: Davide Levy Sent: Tuesday, June 09, 2015 2:59 PM To: 'Eduard E. Levin' ; rietveld_l@ill.fr Subject: RE: Powder Diffraction Discussion Group on Facebook In the right side under the picture, there is search in this group function -- Eduard Levin Department of Electrochemistry Chemical Faculty Moscow State University Leninskie Gory 1.-Str.3 119991 Moscow Russia E-mail: le...@elch.chem.msu.ru Tel +7 (495) 939-1321 ++ 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: Powder Diffraction Discussion Group on Facebook
Dear all, my five cents to this discussion, if I may add. The problem of facebook for me is that there is no search mechanism. As a consequence, questions one and the same will appear again and again as we saw here and how it is on ResearchGate now. Add content built-in filtering on top of that, what you see is a bit random, except highly active topics, and some important things will simply drown, thanks also to ‘infinite’ scrolling. I see the same now in our local perfumers group. Its owner has to write and update important posts lists, and to make sure index post won’t drown too. Thing is, who knows if the facebook group survive or not. I personally prefer emails as I can always check archives. To link the group to mailing list is a great idea. Eduard -- Eduard Levin Department of Electrochemistry Chemical Faculty Moscow State University Leninskie Gory 1.-Str.3 119991 Moscow Russia E-mail: le...@elch.chem.msu.ru Tel +7 (495) 939-1321 ++ 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: XRD scan of crystalytes grow on surface of other crystalytes powder
Dear Shay, that could be explained in a lot of ways, including your new phase is possibly amorphous, or just too thin, or the amount is low, or corundum numbers are too different, etc. It is difficult to guess without knowledge on the exact system you study. By all means, the measurement technique is not guilty. Kind regards, Eduard Levin, On Mon, 29 Sep 2014 07:47:49 +0300, Shay Tirosh wrote > Dear Rietvelders > > One of our assumption is that a new phase is forming during an in-situ > process(done during XRD scanning) on a powder (few micron size crystalytes) > surface (the powder is not randomly oriented). However attempts to obtain new > or shifted x-ray diffraction peaks have failed. > > Is it possible that we failed in getting new peaks since this surface grow > (new phase) is a slab small in its wight percentage (say <1%) compare to the > original large crystalytes? > > Scanning done using Bragg Brentano geometry xrd. We have tried teta/2-teta > and teta/teta with source at 5deg. The detector was multi-channel. > > Can you please recommend on XRD method capable of determine such case? > > Thank you from advance > > Shay > > -- > > _ > > Dr. Shay Tirosh > Institute for Nanotechnology & Advanced Materials > Bar Ilan University > Ramat Gan, 52900 > Israel > Phone: +972-(0)30-531-7320 > Mobile: +972-(0)54-8834533 > Email: stiro...@gmail.com > _ -- Open WebMail Project (http://openwebmail.org) ++ 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: Fullprof manual?
Dear all, thanks a lot for the manual copies! I have now a large collection of them :) I believe Emma Suard has already contacted the responsible person about the issue with download link. Sincerely, Eduard. On Fri, 18 Jul 2014 10:21:45 +0200, Alan Hewat wrote > Did you try clicking "Support" and emailing to report the > problem :-) > > BTW Windows-8 tries to redirect html email links such as mailto:name@url to > the Win-8 tile store :-) If you use Chrome install a "mailto" extension > https://chrome.google.com/webstore/search/mailto > > Alan > > -- > > __ > > Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE > +33.476.98.41.68 > http://www.NeutronOptics.com/hewat > __ -- Open WebMail Project (http://openwebmail.org) ++ 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 manual?
Dear Rietvelders, recently I had an urge in reading Fullprof manual, but found that it is not available via the link: http://www.ill.eu/sites/fullprof/downloads/FullProf_Manual.zip All I can see is the error message: The requested URL /sites/fullprof/downloads/FullProf_Manual.zip was not found on this server. Could somebody please give mea link to a recent version of the manual? Kind regards, Eduard Levin. -- Open WebMail Project (http://openwebmail.org) ++ 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: Explaining for broadening of peaks due to a shift of theta in theta-two theta scanning?
Dear Huy, as it was pointed out in previous letter by Joerg Bergmann, line broadening is caused by violation of theta-2theta relationship. More info can be found in the following articles: 1. R. Berthold. Z. Angew. Phys. 7 (1955) 443. 2. H. Toraya, J. Yoshino. J. Appl. Cryst. 27 (1994) 961. Best regards, Eduard.
Re: defect measurement
Dear Angel, I think you should pay attention to articles by Paolo Scardi and Matteo Leoni. They have developed a very powerful technique called WPPM (Whole Powder Pattern Modelling) which is designed for microstructural analysis from XRD data. I suggest that you should check these papers: 1. P. Scardi, M. Leoni. Acta Cryst A58 (2002) 190-200. 2. M. D'Incau, M. Leoni, P. Scardi. J. Mater. Res. 22 (2007) 1744-1753 3. J. Martinez-Garcia, M. Leoni, P. Scardi. Acta Cryst A65 (2009) 109-119 and references therein. A short and simple answer will be that XRD profiles taken for ball-milled materials are much more distorted by dislocations than by vacancies. One of the simple reasons is that dislocation-induced strain field decays as 1/R and vacancies-induced strain field decays as 1/R^2 where R is distance from diclocation core or vacansy center. With best regards, Eduard. - Original Message - From: "Angel L. Ortiz" To: Sent: Wednesday, September 09, 2009 11:32 AM Subject: defect measurement Dear colleagues: I am writing to formulate a question on the evaluation of defects by XRD. This is the following: I have a ball-milled material, and I would like to define the type of defects induced by the ball milling. In particular, I would like to elucidate whether the ball milling has induced vacancies, or dislocations. Could any of you help in this issue, and indicate how this can be done and how one can know the type of defect from the XRD pattern? Thanks a lot, Angel
Re: grazing angle diffraction in single-crystal Si
Dear Jun Lu, he is using Rigaku Ultima IV with standard scintillation counter. With regards, Eduard. - Original Message - From: "lu...@ekm" To: Sent: Saturday, April 25, 2009 3:58 PM Subject: Re: grazing angle diffraction in single-crystal Si Dear Levin: In principle, kinetic scatterring effect can absolutely be avoided by θ-2θ configuration. Did your colleague observe the Si(200) using a special detection setup, image plate for instance? If so, that is really regular. Faithfully Jun Lu -- Lst. Prof. Lijie Qiao Department of Materials Physics and Chemistry University of Science and Technology Beijing 100083 Beijing P.R. China http://www.instrument.com.cn/ilog/handsomeland/ Lst. Prof. Loidl and Lunkenheimer Experimental Physics V Center for Electronic Correlations and Magnetism (EKM) University of Augsburg Universitaetsstr. 2 86159 Augsburg Germany http://www.physik.uni-augsburg.de/exp5
Re: grazing angle diffraction in single-crystal Si
Hi Mikko, it is interesting. You can often observe such bumps when dealing with crystals oriented (or cutted) with some small angle off the axis (say, <5 degrees). Then this bumb is just a Bragg tail of very intensive reflection and it can be very broad. We see this bumps in our Si crystals which cutted along (111) with 4 degrees deviation off the axis. In common theta-2theta scan there is a bump near 28.4 and a small sharp peak in the centre of it. Maybe there is some misoriented blocks in your wafer? In is easy to check for it. Just set 2Theta to this bump maximum and take a theta scan. If there is blocks you will see them. With best regards, Eduard. - Original Message - From: "Mikko Heikkilä" To: Cc: Sent: Friday, April 24, 2009 2:14 PM Subject: Re: grazing angle diffraction in single-crystal Si Hello all. Just a comment here. I've noticed that when I measure films on Si(100) wafer using 1° incident angle there is very often a wide bump (sometimes superimposed with a narrow peak) at approximately 55°2theta. I'm not quite sure from where it originates, but it usually disappears if sample is rotated or incident angle is changed. (311) isn't too far away though, a sharp peak should be observed at 2-3° incident angle if I've figured it right, so maybe bump is releated to that. The point is that although Iuliana said that one wouldn't probably see anything, I think that on certain parameters the Si can be observed (which is sometimes a nuisance). I haven't spent too much time trying to figure out the origin of the bump, though, since it usually disappears by rotating the sample and we're dealing with polycrystalline films so rotation doesn't really matter. Anyway, I'd be more than happy if someone here would know the reason for this phenomenon. Regards, Mikko -- Mikko Heikkilä, M.Sc. Laboratory of Inorganic Chemistry Department of Chemistry P.O.Box 55 (A.I. Virtasen aukio 1) FI-00014 University of Helsinki
Re: grazing angle diffraction in single-crystal Si
Hi Angel, I think that such patterns will be of little help to you. If you have a perfect Si crystal then double diffraction may appear and forbidden reflections can be seen. Yesterday we discussed with my collegue his diffraction experiments with Si crystal cut along (100). He said that he clearly see forbidden (200) reflection, which appears and disappears when sample rotation is on. Anyway, even if you will be able to find such patterns you cannot use them for determination of line position because line shift and broadenong in asymmetric geometry both depends on grazing angle (c.f. H. Toraya, J. Yoshino, J. Appl. Cryst 27 (1994) 961). Hope this helps. Kind regards, Eduard. - Original Message - From: To: Sent: Thursday, April 23, 2009 10:37 AM Subject: grazing angle diffraction in single-crystal Si Dear All: How knows references where I could find the entire diffraction pattern of single-crystal Si taken under grazing angle diffraction. Thanks so much, Angel L. Ortiz
Re: cRs
Dear Olga! Maybe you should explain what do you mean by saying "background"? To my opinion you were given an exhaustive answer, but you still disagree with companions. This is puzzling. I suppose that you are assigning as background contribution from partially amorphous phase. Glass sample holder, for example, or carbon black. If I'm correct, that the answer would be simple - under this conditions you should never substract background. Eduard. - Original Message - From: "Olga Smirnova" Cc: Sent: Friday, March 06, 2009 8:55 AM Subject: Re: cRs As a rule, before doing that I'd switch to xye format to preserve the statistics Wow. What a rule. Did anyone try to calculate simple mean deviance and compare with popular R factors? OS
Warren-Averbach analysis
Dear members of Rietvel list! I am newbie in size/strain analysis and I have many questions. One of them is about calculation of crystallite size distribution. As far as i know it is stated that W-A analysis can only be applied to patterns obtained with monochromatic radiation. It is not clear how one can correctly do Fourier analysis (Warren-Averbach) in case of mixed (alpha1/alpha2) radiation. I suppose that I should deconvolute experimental pattern using fundamental parameters approach or fit with profile function and use this function for calculation of Fourier transform. Please advice on possible methods and available software. With best regards, Eduard.
