January 2022 - Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] Postdoctoral position for Synchrotron Studies of Molten Salts, Solutes and Interfaces
by Gill, Simerjeet 07 Feb '22

07 Feb '22

Hello XAFS Community, On behalf of Energy Frontier Research Center on Molten Salts in Extreme Environments (MSEE) at Brookhaven National Laboratory (BNL), I would like to bring your attention to postdoctoral Research Associate position within the Energy Frontier Research Center (EFRC) on Molten Salts in Extreme Environments. The position requires a Ph.D. degree in chemistry, physics, materials science or a related field. The interdisciplinary research will focus on structural and spectroscopic investigation of molten salts, solutes in them, and liquid-solid interfaces. You can find the detailed description of the position requirements and apply online, go to https://jobs.bnl.gov<https://jobs.bnl.gov/> under Job ID 2921(https://jobs.bnl.gov/job/upton/post-doc-synchrotron-studies-of-molten-… The postdoc will investigate molten salt systems using NSLS-II beamline facilities at Brookhaven National Laboratory, with X-ray absorption fine structure along with x-ray scattering techniques. This position will be in Nuclear Science and Technology Department at Brookhaven National Lab, Under supervision of Dr. Simerjeet Gill. Responsibilities will include performing synchrotron experiments on molten salt systems with and without actinides and collaborating with other participants of MSEE-EFRC. For inquiries, please email me at gills(a)bnl.gov<mailto:gills@bnl.gov>. Thank you, Simerjeet K Gill, Group leader, Nuclear Science and Technology Department, Brookhaven National Lab, Upton, NY 11973

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Postdoc position available at PAL
by 이국승(에너지환경소재연구팀) 27 Jan '22

27 Jan '22

Dear ifeffit members, I would like to let you know a postdoc position available at 8C Nano-XAFS beamline of PAL. Please refer to the following posting. Postdoctoral Research Associate - Pohang Accelerator Laboratory Post details: Full time / Annual contract Application deadline: until the recruitment is completed Job description - In-situ XAFS analysis of electrocatalysts (experience of XAFS analysis preferred) Requirements - PhD degree in physics, chemistry, materials science, or chemical engineering - Excellent writing and communication skills in english. Offered - USD 30,000 - 40,000 according to career If you are interested in this position, please send your CV (including list of publications) to lks3006(a)postch.ac.kr. * Additional documents can be required, for example, two letters of reference, representative publications, etc. Kind regards, Kug-Seung Lee Kug-Seung Lee, Ph.D. Staff Scientist Manager, 8C Nano Probe XAFS Beamline Pohang Accelerator Laboratory Pohang 790-784, Republic of Korea Office: +82-54-279-1522 Fax: +82-54-279-1599 C. P.: +82-10-6419-7801 Scopus : https://www.scopus.com/authid/detail.uri?authorId=56953635300 Google Scholar : ?<https://scholar.google.co.kr/citations?hl=ko&user=CRS8vHkAAAAJ>?Kug-Seung Lee? - ?Google 학술 검색?<https://scholar.google.co.kr/citations?hl=ko&user=CRS8vHkAAAAJ>

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Post-doc in catalysis at the ESRF
by Mauro ROVEZZI 27 Jan '22

27 Jan '22

Dear all, I'd like to advertise for a post-doc position in catalysis at the French CRG spectroscopy beamlines at the ESRF: https://bit.ly/32FaDCQ Please, feel free to diffuse it. Best, Mauro -- Mauro Rovezzi CNRS-OSUG | French CRG @ ESRF Beamlines FAME (BM30) & FAME-UHD (BM16) 71 Avenue des Martyrs, 38043 Grenoble, France Tel: +33(0)47688 2963 | Office: LOB-2-50

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post-doc opportunity
by Matt Newville 24 Jan '22

24 Jan '22

Hi Folks, I'd like to pass on this advertisement for a post-doc position at U Illinois at Urbana Champaign: Post-doctoral researcher, Dept of Geology, University of Illinois Urbana Champaign: XAS study of molecular complexation of PGE sulfides in high temperature and pressure geological fluids Applications are invited for a postdoctoral researcher position in the Department of Geology (School of Earth, Society and the Environment) at the University of Illinois at Urbana Champaign. We seek a person with strong background in high-temperature hydrothermal/magmatic liquids and experimental geochemistry to perform EXAFS and XANES analyses on both glasses and solutions produced in high temperature and pressure laboratory experiments. The goal is to determine the solubilities and understand the molecular complexation of PdS and PtS in hydrous alkali silicate and carbonate liquids. Experience and knowledge of synchrotron XAS analyses are required. Skills in performing experiments at high pressure and temperature as well as advanced knowledge of chemical thermodynamics and computational geochemistry are all preferred qualifications. The postdoc will have opportunities to participate in interdisciplinary research involving aspects of geoscience, chemistry, and material science. Requirements and qualifications include: PhD in mineralogy, chemistry, material science, or closely related field. Prior experience with synchrotron X-ray spectroscopy/scattering/microscopy techniques is required. Familiarity with other analytical techniques such as SEM-EDS, XRD, and ICP-MS is highly favorable. Prior experience with high pressure experimental geochemistry is preferred. Excellent oral and written communication skills This position is part of a new collaborative project between UIUC (PI C. Lundstrom), Johns Hopkins University (Co-PI D. Sverjensky), and University of Chicago (Co-PI G. Gauli). This project is funded by the Department of Energy (DOE) Basic Energy Sciences under the critical minerals and materials program (https://www.energy.gov/articles/doe-awards- 30m-secure-domestic-supply-chain-critical-materials). The selected candidate would start in late Spring 2022 at UIUC. XAS analyses at Argonne/APS would likely start in summer 2022 and occur through April of 2023 when the APS beamline shuts down. For the remainder of 2023 and 2024, XAS work using a pressurized hydrothermal cell is planned to occur at Grenoble/European Union Synchrotron facility. The initial appointment is for one year with possible renewal for another 1.5 years upon mutual satisfaction. Interested individuals should submit a single pdf file that includes: 1) a cover letter that outlines the applicant's research, expertise match to the position, and career goals; 2) curriculum vitae; 3) copies of representative recent research publications; and 4) contact information of three references, electronically to Prof. Craig Lundstrom, lundstro(a)illinois.edu. Review of applications will begin January 25, 2022. UIUC is an Equal Opportunity/Affirmative Action employer, and applications from women and under-represented minorities are particularly encouraged.-- --Matt Newville

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FEFF calculation on ferri-/ferrocyanide materials
by Hu, Yang (HIU) 23 Jan '22

23 Jan '22

Dear IFEFFIT members, I am trying to apply the FEFF calculation on Metal-[Fe(CN)6] type materials (in Larch). The calculations were successful with cif files from (K, Na)x(Cu, Ni) [Fe(CN)6] for both C-coordinated Fe and N-coordinated metals, and their results include higher-order paths. However, the calculation on NaxFe[Fe(CN)6] always gives the warning ".Two atoms very close together. Check input." and takes long time. The calculated results have some collinear 5- and 6-leg paths with several hundred or even thousand importance value. I am wondering if it is possible to limit the multiple scattering to a lower order in the calculation (such as suggested in Artemis user guide). Plus, if I only aim to model the nearest Fe-C and Fe-N for its Fe K-edge spectra, are there any alternative methods for the calculation? - I also would like to ask whether it is meaningful to do this while ignoring those multiple scatterings in this type of materials. Your help and comments are highly appreciated, Best regards, Yang

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Question_Demeter installation on Mac with Apple Silicon M1
by 王茂林 22 Jan '22

22 Jan '22

Dear IFEFFIT members, Here I want to install Demeter in my Mac with M1 pro, I followed the processes in https://bruceravel.github.io/demeter/documents/SinglePage/macinstallation.h… (First, install Xcode and Xcode command tool; Then install Macport). But when I type " sudo port install xorg-server demeter in the terminal and after agreeing to the terms, there came to a warning, shown in the attached figure. What should I do to install it on my mac? And the log file (also attached) seems like Demeter doesn't support the M1 with ARM architecture? I'm looking forward to your helpful reply! Best regards, Maolin Wang 确定

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The possibility of the defect concentration estimation by feff
by Iraida N. Demchenko 16 Jan '22

16 Jan '22

Dear All, Do I understand correctly that using feff calculations it is impossible to calculate the concentration of defects in a sample? I'll try to explain my question with an example. Let us assume that we have a (Ga,Mn)As sample, where Mn is a dopant. Comparing the experimental curve (Mn K edge) with the theoretical spectrum, we see that the experimental one is well described by a linear combination of two theoretical ones, namely, substitutional manganese in the position of gallium (Mn_Ga) and interstitial manganese (Mn_i) in proportions of 65 and 35%, respectively. Is it possible to recalculate these phases weights (I mean Mn_Ga and Mn_i) to the real concentration of the mentioned above defects in the sample? For example, for the Mn_Ga model, ONE manganese atom was considered per cluster of 900 atoms (FMS 7A). Does it make sense to recalculate the stoichiometry (using cluster size) and, subsequently, the weights of this model when compared to the experimental curve, which will eventually give the selected defect concentration at the low level (like ~0.2%). Do I understand it correctly? I will be very grateful for your help in understanding. Best, Iraida.

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Larch 0.9.58
by Matt Newville 16 Jan '22

16 Jan '22

Hi Folks, Larch version 0.9.58 has been released. It should now be installed by default using all installation mechanisms, and you may see a notice to update if running xas_viewer. Coming only 6 weeks after 0.9.57, and with the holidays in between, this is mostly a set of bug fixes, especially surrounding installation and errors associated with our use of deprecated features of silx and numpy. Thanks mostly to Mauro for this, and for updating the documentation for installation, especially for existing Anaconda Python users, and on Linux. FWIW, I checked that a fresh install works on Windows 10, MacOS 12, CentOS 7, CentOS 8 Stream, and that "auto-updates" work with "larch -u" or from XAS Viewer works on MacOS 12 and on Fedora 34. But, of course, let us know if you have suggestions, comments, or problems. There are a few fixes for reading some kinds of data files and with de-glitching XAS spectra. The plans discussed in the previous release message (see https://millenia.cars.aps.anl.gov/pipermail/ifeffit/2021-December/010345.ht…) about saving more complex projects and how to think "reference spectra" have not had much work done on them. The request for suggestions and comments on these topics still stands. --Matt

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Re: [Ifeffit] Question--FEFF calclulated atom coordinates and labels
by Ming Zhang 13 Jan '22

13 Jan '22

sorry for the trouble, I forgot to register this email. -----原始邮件----- 发件人:"Ming Zhang" <mzhang17(a)zju.edu.cn> 发送时间:2022-01-13 14:41:04 (星期四) 收件人: ifeffit(a)millenia.cars.aps.anl.gov 抄送: 主题: Question--FEFF calclulated atom coordinates and labels Dear IFEFFIT members, I’m practicing EXAFS fitting with some standard crystal data. I GOT SOME QUESTIONS when I imported the CIF File into the FEFF calculation. 1)I’m confused with the atom label. The VESTA GUI shows that there are C1, C2, and C3 carbons in a unit cell. However, after FEFF calculation, they become C1.1 C2.1 C3.1, so do the other atoms like nitrogen and hydrogen. Since I need to set some geometry constraints, I have to figure out the nomenclature of the atom coordinates calculated by FEFF and link those atoms to real physical images. 2)I’m also confused with the calculated degeneracy, like the path of @ C1.1 @ (I have no idea about the atom C1.1 stands for). It’s a zinc absorber placed in a tetrahedron coordinated by the N atom of imidazole. Very intuitively, the degeneracy of @ N1.1 @ (row 1) is 4, and YES IT IS. But how comes the single scattering path (row 2) of the C atom next to N become 8? Also in row 5, degeneracy of @ N1.1 C2.1 @ is 8. Notably, we only got 3 C atoms in a coordinated molecule, so even treating closely located C atoms into the same one couldn’t help explain this. FEFF calculation VESTA GUI The CIF file is attached. I would appreciate it very much if you could help me out. Best regards Ming Zhang

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How do I launch Larch GUIs?
by Swanner, Elizabeth S [GE AT] 12 Jan '22

12 Jan '22

I use a Mac recently updated to Big Sur (11.6). I used the Binary Installer File for Larch and am a little stuck on what to do next. I was able to run the installer, and I have an xraylarch folder on my computer. However, I was hoping to use the XAS Viewer and do not see it within the folder. Should it be there? I had an old version of XAS Viewer I got while at APS but needed to replace that as it did not have all the modules. I did not check before removing that whether it was working on this OS. I am also not clear how to use Larch in general (i.e., the Basic Larch GUI). Do I need to install python? I see there is a python application in the folder but when I try to open that nothing happens. I’m not sure if these are issues with my OS or if I am missing something really basic about how to launch Larch. Best, Betsy Swanner

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