Here you will find practical manuals for most basic measurement or measurement geometries. These manuals do not replace instrument training, and are meant as reminders. If you think anything should be added, just drop as a mail.
- Reflection Measurements (Powder XRD and GID – I17)
- Transmission Measurements (Powder XRD -I17)
- GIWAXS (2D) measurements (Discover Plus TXS – BCH)
- 2Theta to Q transformation (GFRM image format, Leptos)
- Single crystal measurements (Rigaku Supernova)
Data access: please refer to our wiki.
The facility gives two courses within the EDCH program of the Doctoral School of EPFL, which cover basic theory of most methods as well as practical parts. These courses are awarded with 2 ECTS credits each, and are open to all students. Students enrolled in the PhD program will be prioritized with respect to PostDocs, if the number of places is limited.
Basic theoretical aspects of Crystallography and the interaction between X-ray radiation and matter. Experimental aspects of materials-oriented powder and single crystal diffraction. Familiarization with modern X-ray diffractometers.
State-of-the-art surface/thin film characterization methods of polycrystalline/nano/amorphous materials. Selected topics from thin film X-ray diffraction (GIWAXS, GISAXS, PDF, XRR), electronic and optical spectroscopy (XPS, AES, SERS, TERS), scanning probe and electron microscopy (STM, AFM, HRTEM, SEM).
Software for X-ray Diffraction
Databases
CSD Database for organic (and metal-organic) compounds. CSD license (including all tools, such as Mercury) for EPF-users. Access is given through IP-recognition, if you are not located at the EPF you need to connect through vpn. (to obtain license contact us)
ICDD (PDF) PDF-4+ for inorganic materials. License located locally on PC’s at EPFL VS in the diffraction lab. Links into EVA for search and match.
ICSD Database for inorganic compounds. Access granted to EPF-members, if you are not located at the EPF, establish vpn connection first.
COD Crystallography open database, free. Can be linked into EVA for search and match, how to is explained in the wiki.
Structure Visualization (and related)
VESTA Particularly useful for inorganic materials, density maps, vectorial representations
Mercury Useful for crystal drawings of organic and metalorganic crystal structures, visualization of voids, surfaces… ETH-license available, also for CSD (contact us).
Single Crystal Diffraction
Data Reduction
CrysAlis (Rigaku) Data reduction on Lausanne diffractometers, freeware obtainable upon registration. Download through through the user forum www.rigakuxrayforum.com, which is very worthwhile taking a look at.
APEX3 (Bruker) Data reduction on Sion diffractometers, available through Gaspar login on our server.
Data Treatment
SHELX Popular program suite (freeware) for analysis of small molecule as well as macromolecular structures. Can be run stand alone or (more comfortable) called through GUIs such as WinGX or Olex2 (see below).
Olex2 Very simple to use and intuitive interface to the ShelX suite, also links to Platon, Superflip and others. Available for free.
ShelXle Another enjoyable and intuitive interface to the ShelX suite, along with a useful editor that recognizes ShelX input file language. Available for free.
JANA Great software for more sophisticated cases such as modulated or incommensurate structures, analysis of diffuse diffuse scatering, detailed application of charge flipping (also for powders).
Powder Diffraction
PowDLL Conversion of powder diffraction raw data formats capable of handling most common file formats.
FOX Intuitive freeware to apply direct space methods to structure solution from powder diffraction.
Topas Full Rietveld refinement either through GUI or more powerful input through Topas macro language. Simulated annealing is also available for structure solution. Available for EPFL users through Gaspar login on our server. Site license, VPN and CodeMeter required. Schools are offered on a yearly basis.
FullProf Full Rietveld refinement, freeware. Magnetic refinements can be performed from neutron data, structure solution available for atomic and magnetic structures through simulated annealing. Schools are offered on a yearly basis.
GSAS GSAS suite for Rietveld refinement, utilities similar to FullProf, freeware.
EXPO Structure solution from powders in both direct and reciprocal space (using direct methods).
PDFgui Total scattering software. GUI for the PDFfit2 refinement program, atomic pair distribution function analysis incuding data reduction and data modeling, for X-ray and neutron data.
Superflip Charge-flipping for structure solution, stand alone script.
EVA Basic Bruker data visualization and manipulation software, includes search and match procedure, available to EPFL users from our server.
CCP14 (Collaborative Computation Project Number 14). Repository of freely available software for single crystal and powder diffraction.
X-ray photoelectron spectroscopy
Software
CasaXPS Complete XPS data analysis software. Site license available for the EPFL community. To obtain the credentials, contact Mounir Mensi. Relative sensitivity factor database for Kratos Axis Supra available through Gaspar login on our server. Excellent tutorials available on the youtube channel of CasaXPS
ESCApe: Proprietary XPS data analysis software from Kratos. Allows convenient and easy data fitting, quantification and more. Available through Gaspar login on our server, for trained users only. Don’t forget to follow the installation procedure. You haven’t been granted the access to the server: drop an email to Mounir Mensi
Databases and references
XPSFitting webpage from Surface Science Western: Excellent and very well referenced database. Advanced references for complex fittings.
XPS reference table of elements, from Thermo-Fisher. Accessible database presenting XPS spectra of the most common chemical states of each elements.
NIST database Binding energies of a very large set of molecules. Useful search engine, by binding energy, kinetic energy, element, etc