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

FDMNES Simulation for ZnO
by Chen, Danting 06 Feb '23

06 Feb '23

Dear All, I tried to run some simulations through FDMNES about XANES of ZnO with the absorber of Zn, and there are the results for simulated ZnO (red) compared with the experimental one (Green curve). The white line matches well but the two additional peaks are not shown in the spectrum of simulated ZnO. I attached the input file for FDMNES here. Do you have any idea to improve it? I am quite new to running the simulation and would appreciate if you can give me some directions to modify it. Best Wishes, Danting [cid:image001.png@01D937EA.4B65FBB0]

4 3

FEFF simulation of DFT optimized structure at Fe K-edge
by Harry Zhang 25 Jan '23

25 Jan '23

Dear all, Thank you very much for answering many questions related to XAS! I am working on Fe modified zeolites and trying to simulate the Fe K-edge XANES using DFT optimized structures by FEFF10. I found the shape of simulated results are quite similar to the experimental data. However, there is an around 1.4 eV difference between the edge positions of the experimental data and the simulated results. I have calibrated the experimental spectra using reference sample (Fe foil) measured at the same time at synchrotron. I wonder if there are some methods to calibrate the edge energy of the simulated results. Thanks a lot for your help! Best regards, Harry

1 0

Logical range for Amplitude Reduction Factor in EXAFS fitting results
by Esmael Balaghi 24 Jan '23

24 Jan '23

Dear All, I noticed that some published works have reported extremely large values for the amplitude reduction factor. This seems a bit unusual, as the amplitude reduction factor is typically expected to be in the range of 0 to 1. I am curious to know what could be the reasons behind it to get such large values for the amplitude reduction factor during EXAFS fitting. Thank you in advance for your insights. Esmael

2 1

Yttrium standars for oxidation state
by Otal Eugenio 18 Jan '23

18 Jan '23

Hi all, I need to confirm the oxidation state of Y in a sample. I found some reports about Y(II), does someone have something like it? I was looking in the databases and had no luck. Best regards. (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=) Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal(a)shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates

1 0

FEFF10 simulation of Pt alloy
by Andy Zhang 16 Jan '23

16 Jan '23

Dear all, I tried to use FEFF10 to simulate the XANES of Pt alloy (Pt L3 edge), and the simulation results fit the XANES collected using TFY mode. However, the white line intensity of the simulated XANES is much lower than the experiential spectra collected using HERFD mode. I wonder if there is way to fit the HERFD XANES results through simulation (in other words, to increase the white line intensity of the simulated XANES). Thanks a lot in advance! Best, Harry

5 5

Positions posts “PostDoc”, “PhD students” in the field of synchrotron-assisted investigations
by Tetyana MILOJEVIC 12 Jan '23

12 Jan '23

Dear colleagues, we announce several positions in the XAS & X-ray crystallography related fields: https://euraxess.ec.europa.eu/jobs/45514 I also attached here a pdf file of the posts. Could you perhaps spread it among your XAS community via your mailing list? Thank you very much in advance! Kind regards Tetyana Milojevic -- ****************************************** Prof. Milojevic Tetyana, PhD Chair of Exobiology at the University of Orléans CNRS, Centre de Biophysique Moléculaire, UPR 4301  3 Av. de la Recherche Scientifique, CS80054 45071 Orléans Cedex 2, France tel:+33 2 38 25 55 48 tetyana.milojevic(a)cnrs-orleans.fr ******************************************

1 0

Gas-phase time-resolved x-ray photoelectron spectroscopy
by Dooshaye Moonshiram 11 Jan '23

11 Jan '23

Dear Colleagues, We are looking for a postdoctoral appointee funded over 2 years in “Gas-phase time-resolved photoelectron spectroscopy in biological and chemical catalysis” at the Instituto de Ciencia de Materiales de Madrid in collaboration with the small quantum systems (SQS) group at the European XFEL facility. The project description and more details can be found in attached call. Many thanks and Best Regards, Dooshaye Moonshiram Ramon y Cajal Group Leader Instituto de Ciencia de Materiales de Madrid 28049, Spain https://moonshiram.wordpress.com/

1 0

Re: [Ifeffit] Ifeffit Digest, Vol 239, Issue 1 - Cr K-edge spectrum of Cr3C2
by Paktunc, Dogan 07 Jan '23

07 Jan '23

Anna - Please find attached the Cr K-edge spectrum of Cr3C2. It is based on 3 spectra collected at 20BM (APS, PNC-CAT). It has not yet been published but it was referenced to as "ferrochrome" in the following publication: Berryman & Paktunc (2022) Cr(VI) formation in ferrochrome-smelter dusts. J.Hazardous Mat. https://doi.org/10.1016/j.jhazmat.2021.126873 Dogan Dogan Paktunc, PhD Senior Research Scientist - CanmetMINING Natural Resources Canada / Government of Canada 555 Booth Street Ottawa, Ontario, K1A 0G1 Canada Chercheur principal - MINESCanmet Ressources naturelles Canada / Gouvernement du Canada 555 Rue, rue Booth Ottawa, Ontario, K1A 0G1 Canada Cell: (343) 543-9864 dogan.paktunc(a)nrcan-rncan.gc.ca -----Original Message----- From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: January 6, 2023 13:00 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 239, Issue 1 ***Caution - email originated from outside of NRCan. Read the warning below / Attention- Ce courriel provient de l'extérieur des RNCan. Voir la mise en garde ci-dessous*** Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit https://can01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fmillenia.c… 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. Cr3C2 chromium carbide spectrum (Wade, Anna) ---------------------------------------------------------------------- Message: 1 Date: Fri, 6 Jan 2023 17:24:45 +0000 From: "Wade, Anna" <Wade.Anna(a)epa.gov> To: "ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Cr3C2 chromium carbide spectrum Message-ID: <DM8PR09MB648534519B6B904F100ABF00E7FB9(a)DM8PR09MB6485.namprd09.prod.outlook.com> Content-Type: text/plain; charset="us-ascii" Dear XAFS community, Does anyone have a spectrum of Cr3C2, chromium (II) carbide standard? Thanks in advance. Sincerely, Anna Wade EPA ORISE Postdoctoral Fellow ORD Land Remediation & Tech. Division 5995 Center Hill Ave Cincinnati, OH 45224 p: 513-569-7815

1 0

Cr3C2 chromium carbide spectrum
by Wade, Anna 06 Jan '23

06 Jan '23

Dear XAFS community, Does anyone have a spectrum of Cr3C2, chromium (II) carbide standard? Thanks in advance. Sincerely, Anna Wade EPA ORISE Postdoctoral Fellow ORD Land Remediation & Tech. Division 5995 Center Hill Ave Cincinnati, OH 45224 p: 513-569-7815

1 0

Using 3 or more CIF file for fitting in Artemis
by Esmael Balaghi 16 Dec '22

16 Dec '22

Dear all, Following the previous discussion ( https://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg07118.html ) on using more than one CIF file for fitting, as Scott Calvin and Matthew Marcus suggested, we can fold the molar ratio into the amp parameter for each CIF. Does it mean that the overall S02 for all phases (all used CIF files in the fitting) is "set" to 1? Typically, for the regular fitting with one model (cif file or any simulated feff file), we take the S02 value from the known metal foil that has been measured simultaneously with the unknown sample. So if we used the mentioned method and folded the molar ratio into the amp, does it mean in Artemis we use the following terms? "in Artemis: S02= abs(amp) for one phase and for another one: S02= abs(1-abs(amp)" and leave “amp” parameter to “guess” Also if we are using X, Y, Z,.... CIF files, does it mean the summation of all S02 for all X,Y,Z,... cif models would be equal to 1? Im not sure, but I guess in this work ( https://www.sciencedirect.com/science/article/pii/S0016703702008888 ), the authors used this way and fixed the overall S02 for all phases to 1. I would appreciate having your comment on this method or if you have any suggestion on how to deal with the S02 value in Artemis when we are using more than 2 or 3 phases (cif files) for the fitting process. Thank you in advance, Bests, Esmael -- Linkedin: www.linkedin.com/in/esmael-balaghi <https://www.linkedin.com/in/esmael-balaghi/>i

2 1