- Ifeffit - millenia.cars.aps.anl.gov

Units for various parameters of ‘feffNNNN.dat’ file
by Samy Ould-Chikh 28 Feb '17

28 Feb '17

Dear Ifeffit mailing list, I have a question which concern units and I can’t find the answer in the Feff manual. In a FeffNNN.dat output file, what are the unit of the numbers (if any) corresponding to φc, |Feff|, φeff, the reduction factor, λ, Re(p) Thanks for the help. Best Regards, Samy Ould-Chikh KAUST Catalysis Center Bldg.3,Level 4, #4231 4700 King Abdullah University of Science & Technology Thuwal 23955-6900 Kingdom of Saudi Arabia Tel: +966 12 8084486 E-mail: samy.ouldchikh(a)kaust.edu.sa<mailto:eman.ahmedbahjri@kaust.edu.sa> Website: http://kcc.kaust.edu.sa/Pages/Home.aspx From: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Ritimukta Sarangi Sent: Thursday, February 23, 2017 11:17 PM To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] SSRL EXAFS Summer School 2017 Hello everyone, Responding to popular demand, the SSRL summer school will be held during the last week of June in 2017. More information will be available on the SSRL website soon and I will send a link to the school webpage to this list (when its available). Stay tuned! Best, -Riti Sarangi SSRL ________________________________ This message and its contents including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.

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Calculation of metal concentration (and hence density) from Edge Jump
by pushkar shejwalkar 27 Feb '17

27 Feb '17

Dear All, First of all, is it possible to calculate the concentration of metal (loading, therefore) from just the edge jump? Is there a simpler equation like knowing the Flux values or some basic instrumental information we can calculate the concentration term using Io and It values of beamline (the simplest form of Beer-lambert law)? if so what formula should we use. I searched in the mailing list archive and have found one such archive but it discusses how to use calculation to find out how much sample would be needed to get the edge jump. I am rather interested in the reverse way. I have an experimental edge jump and want to calculate (if possible with as much accuracy as possible) the concentration of metal. I know with only edge jump it will be difficult and XRF will be a better and more reliable way. But for better understanding and cross checking between different samples, I wish to do such calculations. Can anyone guide me to the right direction and equations to do such calculations? Thank you all in advance Warmest regards Pushkar -- Best Regards, Pushkar Shejwalkar. Post-doctoral -Researcher, Tokyo Engineering University, Tokyo-to Japan

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SSRL EXAFS Summer School 2017
by Ritimukta Sarangi 23 Feb '17

23 Feb '17

Hello everyone, Responding to popular demand, the SSRL summer school will be held during the last week of June in 2017. More information will be available on the SSRL website soon and I will send a link to the school webpage to this list (when its available). Stay tuned! Best, -Riti Sarangi SSRL

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EXAFS and XANES Summer School at SSRL
by Ritimukta Sarangi 23 Feb '17

23 Feb '17

Hello folks, I have received several queries over the last 6 months about hosting an EXAFS Summer School in 2017 at SSRL. Typically we host it every other year, so we would have offered the School in 2018. However, if there is very high interest, we would certainly consider hosting a school in 2017. Please reply to me directly at ritis(a)slac.stanford.edu if you or your group will benefit from a school in 2017. Please note that we if go ahead with it, the school will be in the June-July 2017 timeframe. Best wishes, -Riti Sarangi SSRL

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Bond length and Coordination number problems from EXAFS
by Fuxiang Zhang 21 Feb '17

21 Feb '17

Dear All, I met a problem in fitting my sample. The sample is a very simple crystalline Ni (fcc) with minor Pd. I measured both the K-edge of Ni and Pd and fit with a 55 randomly distributed cluster model (from calculations). The model suggested that there are 1 Pd in the first and second-shell, 6-Pd in the 3rd-shell and 2-Pd in the 4th shell. I have attached the FPJ file here, can anyone help me to have a look. 1. In fitting the K-edge of Pd, most paths are single scattering, but I always get a shorter Pd-Pd length than Pd-Ni, even I tried to include all the paths. Not sure if I made any mistakes in the path parameters settings. 2. If including the minor contribution paths, I use the same parameters for the path: @Ni1.1 Ni1.1@ (acute triangle) and the path: @N1.1 Ni1.1@ (obtuse triangle), as well as single scattering path @Ni1.1@. I know there's a problem (though no much effect on the results), but don't know how to set the first two paths' parameters 3. If the result is correct, which may suggest there is no Pd in the 1st-shell, but how to fit the coordination number of Pd is a problem. Since Pd is only 1/12 in the first shell, while the uncertainty of CN from EXAFS fitting is pretty large. Does it make a sense to refine the CN? FPJ file is attached Thank you very much Fuxiang Zhang

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Re: [Ifeffit] Ifeffit Digest, Vol 168, Issue 3
by Mikhail Solovyev 13 Feb '17

13 Feb '17

It seems that one of the multiplication signs got cut off during copy/pasting, so the equation was incomplete, and that was the issue with "function_2" message. Found out a day later when looking over the equations. Sorry to have brought it up prematurely. Regards Mikhail Solovyev On Mon, Feb 6, 2017 at 1:00 PM, <ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Trigonometric Function in GDS (Mikhail Solovyev) > 2. Re: Trigonometric Function in GDS (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 6 Feb 2017 10:36:07 -0500 > From: Mikhail Solovyev <sarsol89(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] Trigonometric Function in GDS > Message-ID: > <CABVdVPyLurVSnT=Yevbfya=_6t+gt2uoJT9QCYVh7zxzT3F_Dw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello to all. > > I am encountering an issue when trying to input a trigonometric function in > my GDS window. When trying to fit the data, i get what appears to be an > error > > GDS: 'FeN0' > function_2 > > And it applies to every GDS that has the trig function in it. > What exactly does the function_2 mean? > > Thank you. >

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Fitting sorption EXAFS data in Artemis
by Gemma Woodward [ee11glw] 08 Feb '17

08 Feb '17

Hi all I have EXAFS data for Co sorbed to kaolinite and want to fit this using artemis. I have a kaolinite cif file but am unsure where to go from here to include the Co so I get Co-Al/Si pathways. In the atoms window do I add a Co into the table at the bottom and make it the core atom? Thanks Gemma Woodward PhD Student Cohen Geochemistry Earth Surface Science Institute School of Earth and Environment University of Leeds Leeds LS2 9JT Telephone: +44 (0)113 34 33647 Twitter: @glw_93 Website: http://www.see.leeds.ac.uk/people/g.woodward

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When opening Artemis "Restore from an autosave file" appears and application is frozen
by Stephanie Moffitt 07 Feb '17

07 Feb '17

Hi All, I recently upgraded my Mac to run 10.12 Sierra. I followed the github instructions for installing the updated version of Demeter (including installing Macports). Athena will open for me but Artemis does not. When I type artemis into the terminal window all the windows for artemis appear but a window which says "Restore from autosave file" appears with the choices "cancel" or "OK". However at this point the application is frozen. I have tried looking for an artemis.autosave file on my computer or even an "anything".autosave file but I can not find anything. The closest thing was AutoSave.pm but when I deleted that artemis refused to open at all so I had to reinstall Demeter. I have also attempted to change the artemis.demeter_conf file so that the autosave portion says "false" instead of "true" however, the file said I did not have permission to change the file. Any help would be much appreciated. Many thanks, Stephanie -- .

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Trigonometric Function in GDS
by Mikhail Solovyev 06 Feb '17

06 Feb '17

Hello to all. I am encountering an issue when trying to input a trigonometric function in my GDS window. When trying to fit the data, i get what appears to be an error GDS: 'FeN0' function_2 And it applies to every GDS that has the trig function in it. What exactly does the function_2 mean? Thank you.

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Some basic questions
by pushkar shejwalkar 01 Feb '17

01 Feb '17

Dear All, I have some basic questions that are more related to the practical handling of the samples rather than the concept. 1) Recently we had to prepare for the Cu and Pd samples and I had carried out the calculations of how much material will be needed for such measurement to get relatively good uT and deltauT values. For such purpose, I used the program developed by SPring-8 (on their website) dedicated for BL-14 beamline. In this program we can put in the cell diameter and what kind of BN thickness is needed. Since my samples are metal immobilized heterogeneous organic materials, it has a lot of background in terms of C,H,Si,N etc. Thus, I use material directly and I do not use BN at all. So my BN thickness is 0. How do I change this mass of material needed into the thickness of cell? What I do, is I use density of material and for the cylinder of pellet I calculate the thickness. My question is, WHAT GETS THE PRIORITY, THICKNESS OR MASS of material that goes in? Becuase thickness of pellet governs the XAFS equation, whereas mass governs the absorption peak (height and high uT). It is difficult to comprehend everything written on website, Since the website is in Japanese and I am not. Also it is kinda difficult to communicate with the authorities directly in free English, I am asking this question here. 2) Secondly, In the mixed metal case of type AB, If I focus the energy for A, how will the B have effect on the scattering of A. A=Cu and B=Pd. I will be measuring Pd in later days. Would it be possible to consider Pd (in this case) as a neighboring atom and purely treat it like I would otherwise e.g. N or O like that? Since this is my first time with mixed metal situation, any reference publications or material to read would be very helpful. 3) In another case of mine, I have Pd and Pd2+ mixture in my sample. Would it be possible to estimate the exact concentration of each of them? Using two analytically pure Pd and Pd2+ salts to make calibration curve would it be possible to get the exact concentration? What will be the independent variable on the graph? . Thank you for your kind help and information, in advance Best Pushkar -- Best Regards, Pushkar Shejwalkar. Post-doctoral -Researcher, Tokyo Engineering University, Tokyo-to Japan

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