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

Cementite EXAFS - thanks
by Bhoopesh Mishra 24 Sep '09

24 Sep '09

Hi Scott and Mathew, Thanks for pointing me to Matt Newville's archive. It is a great resource to have and I have used it on several occasions. However, what I found on that database is "Fe3C". Since there are couple of different local environments for Fe3C, and not all of them are Cementite - I am not sure if that would be a good standard for me. Nevertheless, it served as a good starting point. It would be great if Andrew can send us his data. Thanks again, Bhoopesh On Thu, Sep 24, 2009 at 11:54 AM, Scott Calvin <SCalvin(a)slc.edu> wrote: > Hi Bhoopesh, > > There are files that are identified as cementite in Matt Newville's > archive: > > http://cars9.uchicago.edu/~newville/ModelLib/search.html<http://cars9.uchicago.edu/%7Enewville/ModelLib/search.html> > > If you manage to get any other data, let me know; I've used the > standard at the link above, but I'd like to confirm it. > > --Scott Calvin > Sarah Lawrence College > > On Sep 24, 2009, at 11:45 AM, bhoopeshm wrote: > > > Dear All, > > I am writing to see if anyone on this mailing list has > > ever measured "Cementite" (Fe3C) EXAFS. It is basically an Iron > > Carbide, nothing exotic at all. > > > > I would be very grateful to anyone who might want to share an EXAFS > > spectrum of Cementite (Fe3C). > > > > > > Regards, > > Bhoopesh > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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Cementite EXAFS
by Andrew 24 Sep '09

24 Sep '09

Bhoopesh, There's a paper which says how to make it if you want to run it on your own: "Fe3C, which can form during FTS reactions, was prepared by temperature-programmed reaction (0.167 K/s) of Fe2O3 up to 973 K using CO (Matheson, 99.99%, 107 mol of CO/mol of Fe h) as the reduction and carburization agent. The resulting Fe3C powder was passivated in flowing 1% O2/ He (Matheson, 99.999%, 0.05 mol/h) at room temperature (RT) for 1 h before removing the sample from the synthesis cell." [1] S. Li, G.D. Meitzner and E. Iglesia, J. Phys. Chem. B, 105 (2001) 5743. I made some myself using this method. I would send my spectrum, but if I can recall we had glitches in the EXAFS region. Andrew Campos ** If you want other iron carbides, this will be quite tricky since this is the only one that can be synthesized to a pure extent... obviously one could make cementite to using an iron melt but that requires really high temperature furnaces etc.

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mu(E) of theoretically calculated spectra
by abhijeet gaur 24 Sep '09

24 Sep '09

Hi all, I am doing the theoretical fitting using Artemis. But I am unable to get the mu(E) of theoretically calculated spectra in Artemis. If I got it correctly, Artemis plot the theoretical spectra using FEFF code. But it gives chi(k) and chi(R). Is there any way to get mu(E) from this chi(k) spectra. Or in order get the theoretically calculated mu(E) spectrum of the given structure , we have to use FEFF code alone. How it can be done? with thanks Abhijeet Gaur Vikram University Ujjain (INDIA)

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job postings
by Matt Newville 22 Sep '09

22 Sep '09

Hi Folks, There have been two post-doc positions posted at http://xafs.org/Jobs recently. If you know of anyone who might be interested, please pass these along. Cheers, --Matt Newville

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Re: [Ifeffit] Ifeffit Digest, Vol 79, Issue 9
by abhijeet gaur 20 Sep '09

20 Sep '09

The FEFF6L distributed with Ifeffit is only set up to calculate EXAFS. If you want the near edge structure, you will have to use FEFF8 separately. Hello Carlo Sir, Sorry to give you trouble again about the same reply of yours. Is it possible to get mu(E) of EXAFS, say beyond 20-50 eV through FEFF6L distributed with Ifeffit . with regards Abhijeet

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Re: [Ifeffit] Ifeffit Digest, Vol 79, Issue 8
by abhijeet gaur 19 Sep '09

19 Sep '09

Hi Abhijeet: The FEFF6L distributed with Ifeffit is only set up to calculate EXAFS. If you want the near edge structure, you will have to use FEFF8 separately. Cheers, Carlo Hello Carlo Sir, Thanks for your quick response. But if you can tell me, from where I can get FEFF8 to calculate the near edge structure, it will be very helpful to me. with regards Abhijeet

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XANES spectrum of cobalt carbide
by Xiaoming Wang 19 Sep '09

19 Sep '09

Dear All, I am doing the analysis of some unknown cobalt-containing samples, and I suspect that there might be cobalt carbide there. Thus I am wondering if anybody has a cobalt K edge XANES spectrum of cobalt carbide to share. Your help will be greatly appreciated! Many thanks! Xiaoming Wang Yale University

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GAANN Fellowships for Synchrotron Radiation
by Carlo Segre 18 Sep '09

18 Sep '09

Hello All: I apologize in advance for filling your INBOX with this if it is not relevant. We have recently been awarded a number of fellowships from the Department of Education GAANN program. Our fellowships are specifically for synchrotron radiation research in the Physics program. The announcement link is below. If anyone knows of students interested in this opportunity, please let them know. http://www.iit.edu/research/undergraduate_research/news/gaan_award.shtml Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Graduate Admissions, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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Ifeffit/iXAFS won't launch in OS 10.6 (Snow Leopard)
by Joel Kelly 16 Sep '09

16 Sep '09

Hello, I recently upgraded to OS 10.6 (snow leopard) on my intel Mac. It comes with version 2.3.4 of X11. Now, I can't seem to run any of the Horae GUI applications! I've tried launching Athena from iXAFS or from the stand alone IFEFFIT suite. When I run iXAFS, the normal launch window with Athena, Artemis, Hephaestus and the iXAFS shell appears. Clicking on the Athena, Artemis, and icons Hephaestus causes X11 to launch with an xterm window, but Aquaterm does not load. However, the iXAFS shell seems to load, though I'm not experienced enough with the shell to know if it's fine or not. Upon launching the Athena standalone program from IFEFFIT (downloaded here: http://cars9.uchicago.edu/~ifeffit/src/Ifeffit-1.2.10-Mac10.4_Intel_horae06…) clicking on "X11 graphics" launches xterm but not Aquaterm, and clicking on "Aquaterm" closes the program. Not sure if this is a Snow Leopard related problem or not- there has been a new version of X11 released (2.4) that is unsupported in OS 10.6, and unfortunately it doesn't seem to allow me to install a previous 2.3.2 version. Looks like I'll have to downgrade back to Leopard, these cat names are getting confusing. Has anyone experienced anything similar, or have any insight on how to fix the problem? Best regards, Joel Kelly University of Alberta

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8 coordination crystal
by mohamed sobhy 15 Sep '09

15 Sep '09

Dear I am trying to simulate CeO2 crystal lattice but I found that in Artemis documentations the following Currently the following coordination geomatries are available: * 4-coordinate crystal * 6-coordinate crystal * octahedral molecule * tetrahedral molecule * square-planar molecule CeO2 has coordination no of 8, so what is the meaning of that Also is there any manual or working examples for Artemis Thnaks Mohamed

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