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

Re: [Ifeffit] Ifeffit Digest, Vol 69, Issue 3
by Gudrun Bovenkamp 04 Nov '08

04 Nov '08

Dear Bruce, thanks for your detailed answer. I tried Athena, Arthemis and the Six Pack programs. For all these programs it was not possible to open a certain file or save a project to a certain location. I also tried as you wanted me to get some error messages through the DOS command console, but the program just ended and did not send any comment to the cmd! It seems as if it ended in a correct way. And: the problem occurred just recently. I was wondering if anyone else had this problem. But it did not seem so. I talked to my administrator....and he suggested to delete my profile and renew it. Now the problem is solved. It was something on my computer. I am so sorry that I bothered you with this. Thanks, anyway. You are just great! Lisa

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Fwd: ifeffit installation
by Makarand R. Gogate 04 Nov '08

04 Nov '08

--- the forwarded message follows ---

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Problem with new ifeffit version
by Gudrun Bovenkamp 03 Nov '08

03 Nov '08

Dear Matt, Bruce and Sam, I just installed the new ifeffit 1.2.11 version (including) update von my windows pc (OS windows xp). The program works fine so far, but when I want to open or save a file, project or xmu the program just ends (without any error message). The only way to use data is by loading recent files. Am I the only one with this problem? Thanks for your help, Lisa

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a big big thank-you
by Bosman, Eckhard 03 Nov '08

03 Nov '08

Hi, a few days ago I finished my diploma thesis (Modeling of XANES-Spectra). Now, the thesis is submitted and I want to thank you all very much for your great and quick help over the past months. I bring the odysseus explanation well to mind :-) Thanks a lot, Eckhard --- Eckhard Bosman eckhard.bosman(a)stud.uni-goettingen.de ecbo2000(a)gmx.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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XANES calculation at Al-L23 edge for gamma alumina by FEFF8
by Daesung Park 02 Nov '08

02 Nov '08

hi everyone, I want to calculate XANES at Al-L23 edge for gamma alumina. It was knon that gamma alumina has a defected spinel structure. There are 4- and 6-coordinated aluminium atoms by oxygen in the structure. And 16.77% vacancies exist at 6-coordinated aluminium stie. For calculating XANES, I produced randomly vacancies in the input file. And then I calculated XANES for two different crystallographic sites, since they have different surroundings. Finally, spectra calculated were weighted to reproduce total spectrum. However, I could not get similiar total spectrum comparing to experimental one. Maybe can someone help me to calculate Al-L23 edge for gamma alumina? Best regards Daesung Park

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Re: [Ifeffit] Your internet exchange with "Chachi" about FeCo, last year
by Dominik Samuelis 31 Oct '08

31 Oct '08

Dear Dr. English, unfortunately, I am not a metals and intermetallics expert. I mostly work on oxides and related phases. Nevertheless, I've now ordered your original TMS paper from our library. As soon as I've found the time to read your analysis, I'll get in touch with you. There might be a good chance that EXAFS could give additional insight into these fine domain structures, since - as you wrote - many atoms will have a large number of wrong next neighbors. Maybe, there are also some intermetallics experts on this list, who could comment on this more knowledgeably. Best regards, Dominik Samuelis > Dear Sir: I just ran across your exchange of ideas on FeCo order etc. > about this time last year. I did some experiments in the mid 60s > (Trans. Met. Soc AIME 236 (1966) 14ff.) on FeCo2V and showed that the > superlattice xray line [100} can be seen in brine-quenched thin strips > if the XRD is done with CoKa radiation. The lines are very broad in > as-quenched state and the peak narrows gradually with time of > reheating to a few hundred degrees C. > The interpretation was that we were seeing APB domains which were > unexpected but seemed obvious in hindsight--two interpenetrating, > multiply-connected domains sort of like "swiss cheese" (J. W. Cahn > called it "sponge" at the time--he wrote an elegant mathematical > analysis that appeared in Acta Met.). The "scale" of interconnection > changes with time at temperature as the structure coarsens to reduce > the energy associated with APB. I thought the picture was confusing > since "perfect order with very fine domain size" could as well be > descri bed as partial, or incomplete order due to large number of > wrong near neighbors. I don't know if there are other alloys or > chemical combinations in which B2 order is present with very fine > domain structure such as I described. I am not aware of any other work > that confirmed or reinterpreted my results. Any comments? -- Dr. Dominik Samuelis d.samuelis(a)fkf.mpg.de Max-Planck-Institut für Festkörperforschung Heisenbergstr. 1 70569 Stuttgart Germany Phone +49-711-689-1769 Fax +49-711-689-1722 Web http://www.fkf.mpg.de/maier/

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Re: [Ifeffit] Ifeffit Digest, Vol 68, Issue 29
by daesung 30 Oct '08

30 Oct '08

Dear J. Rehr, it is an interesting issue for me. I thought that FEFF calculates for L2 and L3 absorption edges if I use EDGE L3 card, since they overlap in a small energy region. Now I understand why I had bad results for L23 edge calculations. However, where can I find scripts for adding FEFF results for two edges? Are they somewhere in FEFF 8 documents? Please give me more informations Daesung Park On Thursday 30 October 2008 18:00:01 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. Fe_L2L3 (Guvenc Akgul (gakgul)) > 2. Re: Fe_L2L3 (John J. Rehr) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 29 Oct 2008 16:17:10 -0500 > From: "Guvenc Akgul (gakgul)" <gakgul(a)aps.anl.gov> > Subject: [Ifeffit] Fe_L2L3 > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <fb33bc484270.49088c86(a)aps.anl.gov> > Content-Type: text/plain; charset=us-ascii > > dear all, > > I have to calculate L3 and L2 absorption edges for pure Fe as theorical > .how can I do this using FEFF? > > thanks > > guven > > > ------------------------------ > > Message: 2 > Date: Wed, 29 Oct 2008 20:03:51 -0700 (PDT) > From: "John J. Rehr" <jjr(a)phys.washington.edu> > Subject: Re: [Ifeffit] Fe_L2L3 > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.64.0810292003250.16641(a)donatello.phys.washington.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed > > Subject: Re: [Ifeffit] Fe_L2L3 > > Dear Guvenc, > > It's pretty easy, but you have to do the calculation edge by edge and > then add, i.e., two calculations, one with > > EDGE L3 > > and one with > > EDGE L2 > > The FEFF project has scripts for adding FEFF results for two edges - send > email to jjr(a)phys.washington.edu for details. > > J. Rehr > > On Wed, 29 Oct 2008, Guvenc Akgul (gakgul) wrote: > > dear all, > > > > I have to calculate L3 and L2 absorption edges for pure Fe as theorical > > .how can I do this using FEFF? > > > > thanks > > > > guven > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 68, Issue 29 > ***************************************

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Re: [Ifeffit] Fe_L2L3
by John J. Rehr 29 Oct '08

29 Oct '08

Subject: Re: [Ifeffit] Fe_L2L3 Dear Guvenc, It's pretty easy, but you have to do the calculation edge by edge and then add, i.e., two calculations, one with EDGE L3 and one with EDGE L2 The FEFF project has scripts for adding FEFF results for two edges - send email to jjr(a)phys.washington.edu for details. J. Rehr On Wed, 29 Oct 2008, Guvenc Akgul (gakgul) wrote: > dear all, > > I have to calculate L3 and L2 absorption edges for pure Fe as theorical .how > can I do this using FEFF? > > thanks > > guven > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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Fe_L2L3
by Guvenc Akgul (gakgul) 29 Oct '08

29 Oct '08

dear all, I have to calculate L3 and L2 absorption edges for pure Fe as theorical .how can I do this using FEFF? thanks guven

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Re: [Ifeffit] Normalization of XANES spectra
by Jens Kruse 29 Oct '08

29 Oct '08

Thanks for your replay and sorry for the confusing question. but I think it not getting better. Scott, you are right LCF would be helpful but even with lot of standards it is hard to get a meaningful result from low concentrated samples at the N k-edge. I think my problem is than I don`t understand the physical meaning of a edge step normalized spectra. Is it the spectrum 1 x-ray photon would produce? Is it right that I loose the information of the absolute concentration after normalization so that I still can identify relative proportions of different compounds with in a sample but I can`t compare different spectra in an absolute way anymore? The extreme case would be a comparison of pure and a diluted spectra. jens ifeffit-request(a)millenia.cars.aps.anl.gov schrieb: > 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. Normalization of XANES spectra (Jens Kruse) > 2. Re: Normalization of XANES spectra (Frenkel, Anatoly) > 3. Re: Normalization of XANES spectra (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 29 Oct 2008 15:02:54 +0100 > From: Jens Kruse <jens.kruse(a)uni-rostock.de> > Subject: [Ifeffit] Normalization of XANES spectra > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <49086D0E.2000603(a)uni-rostock.de> > Content-Type: text/plain; charset="ISO-8859-15"; format=flowed > > Hi everyone, > > I have a general question: > I know Normalizing is something we do so that we can compare samples > measured > under different experimental conditions (removes the effect of different > gains ...) but I have problems in understanding and applying > normalization when also quantitative conclusions are needed when > comparing different spectra. > > If I have two XANES spectra (a) and (b) measure under the same > conditions but with different concentration of the absorbing atom with > in different molecules.If both normalized spectra show a peak 1 , but > this peak is higher in intensity in spectrum (a) than in spectrum (b), > does this mean that compound which produced peak 1 is also absolute > higher in concentration in sample/spectrum (a) or do I loose this > information after normalization? > Or can I just say: in the normalized spectrum (a) peak 1 is higher than > peak 2 suggesting that the compound leading to peak 1 is more abundant > (just relative proportions).But I can't say: The intensity of peak 1 in > the also normalized spectrum 2 is lower than in spectrum one, Therefore, > the compound leading to peak 1 is less abundant in spectrum/sample 2. ???? > > > I hope somebody can help me to understand this issue. > > Thanks a lot, > > jens > > -- Jens Kruse Institute for Land Use Faculty for Agricultural and Environmental Sciences Rostock University Justus-von-Liebig-Weg 6 18059 Rostock GERMANY Phone: +49(0)381-498 3190

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