xas data analysisindico.ictp.it/event/a11156/session/26/contribution/16/material/0/0.pdf · xas...
TRANSCRIPT
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2332-19
School on Synchrotron and FEL Based Methods and their Multi-Disciplinary Applications
G. Aquilanti
19 - 30 March 2012
Sincrotrone Trieste
XAS data analysis
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Introduction to the EXAFS data analysis
Giuliana Aquilanti Elettra Laboratory
Material almost integrally taken from Carlo Meneghini: EXAFS tutorial at Synchrotron Radiation school of Duino 2011
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Characteristics of a XAS spectrum
Pre-edge background
Post edge atomic
background
Edge Energy
Jum
p XANES
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural model(s)
revi
sion
revi
sion
revision
XAFS study: from experiment to results
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural model(s)
revi
sion
revi
sion
revision
XAFS study: from experiment to results
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Optimize your beamtime!
- Check the proposal submission deadlines - discuss your experiment with local contacts
Data collection Considerations:
1) Proposal submission + proposal evaluation + beamtime scheduling = 6 to 12 months
2) Difficult to have new beamtime in case of proposal failure
Choose properly the experimental set-up &
sample preparation
Check data quality constantly
during the experiment
Choose properly data
collection strategy
Measure reference samples
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For massive concentrated samples: TRANSMISSION inhomogeneities, holes, not parallel surfaces, etc... For thin concentrated or thin diluted samples: FLUORESCENCE
Self absorption, detector linearity, Bragg reflections
Data collection
Choose properly the experimental set-up & sample preparation
Jump
Total absorption
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Data collection
Choose properly the data collection strategy
Acquisition time per point Single scan or repeated scans E or k step
E-Eo (eV)
K
0
1
2
3
4
5
6
-100 400 900 1400 1900E-Eo(eV)
DE(eV)
Eo k=0.03
Constant k acquisition Optimizes the number of collected points
More efficient
Faster
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Data collection
Measure reference samples
I0 I1 I2
Ref.Sample Sample
ref=ln I1/I2 exp=ln Io/I1
6530 6540 6550 6560 6570 6580
0.0
0.5
1.0
1.5
04+3+
2.6+
Nor
mal
ized
Abs
orpt
ion
Energy (eV)
2+
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Data collection Check data quality constantly during the experiment Evaluate signal/noise ratio
-0.0006
-0.0004
-0.0002
0
0.0002
0.0004
13200 13500 13800
(E)
E (eV)
0.3
0.6
0.9
1.2
12000 12300 12600 12900 13200 13500
(E)
E (eV)
J
High degree polynomial
-0.0003
-0.0002
-0.0001
0
0.0001
0.0002
0.0003
13200 13500
(E)
E (eV)0 5 10 15 20 25 30
= 1.1e-4
S/N ~ J/
S/N ratio should be less than 10-3
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Data collection Check data quality constantly during the experiment Check for:
0.3
0.6
0.9
1.2
12000 12300 12600 12900 13200 13500
(E)
E (eV)
Glitches
Discontinuities
edge shift
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural model(s)
revi
sion
revi
sion
revision
XAFS analysis: from experiment to results
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do not use the blue one!
a
Preliminary data treatment Choose the best spectra and useful data regions
do not use data beyond 13000 eV !
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Preliminary data treatment De-glitch
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Preliminary data treatment Align
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Preliminary data treatment Average
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Preliminary data treatment
Do it on already collected data!!
You will save your time at home!!
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural model(s)
revi
sion
revi
sion
revision
XAFS analysis: from experiment to results
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o calculation
Fourier Transform
Fourier Filtering
pre-edge line + post-edge line
structural signal (k)
Structural refinement
revise preliminary treatment
Extraction of the EXAFS signal
Normalized data
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Extraction of the EXAFS signal pre-edge line + post-edge line Normalized data
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Extraction of the EXAFS signal
o calculation structural signal (k)
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Extraction of the EXAFS signal
o calculation
1) Define E0
Eo
E0 will allow to set the starting point of (k).
It is generally taken at the maximum of the 1st derivative of the absorption
2) Calculate 0
o is the bare atom atomic background. It is calculated empirically as a smooth curve across the data. Different XAFS data analysis softwares apply different (equivalent) approaches
3) Subtract 0 from
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Extraction of the EXAFS signal Fourier Transform
FT shows more intuitively the main structural features in the real space: the FT modulus represent a pseudo-radial distribution function (RDF) |FT| peaks represent interatomic correlation Peak position are not the true correlation distances due to the phase shift effect
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Fourier Transform window size effect
Minor effects are given by type of windows (Hanning, Kaiser-Bessel, Sine) and apodization
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Extraction of the EXAFS signal DO NOT REMOVE TRUE
STRUCTURAL FEATURES
DO NOT DO THE
OPPOSITE ERROR
Large |FT| contributions at low (unphysical) distances
may signify "wrong o"
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Fourier filtering allows isolating contributions of selected regions of
the FT
Background contribution
Fourier Filtering
Extraction of the EXAFS signal
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural model(s)
revi
sion
revi
sion
revision
XAFS analysis: from experiment to results
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Choose a model
Refine the structural parameters: N, R,
Define the relevant structural contributions
add new contributions?
Change the model?
Y
Y
END
Revise your data extraction?
Y
Theoretical (k)
Experimental (k)
Exp. (k)
Structural refinement
Require data analysis programs
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Barns.ill.fr
ICSD database
How to find a model structure
How to visualize the structure
How to calculate distances and geometries
http://database.iem.ac.ru/mincryst/
http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi
Structural refinement Choose a model
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XAFS data analysis softwares
http://www.xafs.org/
http://cars9.uchicago.edu/ifeffit/ Click DOWNLOADS
Click ifeffit-1.2.11.exe
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Install Ifeffit.exe
1. athena GUI for Data Processing with Ifeffit
2. artemis GUI for XAFS Fitting with Ifeffit 3. hephaestus GUI for general x-ray properties of the elements
4. sixpack GUI for XAFS Processing and Fitting with Ifeffit
5. feff6 Stand-alone program for ab inito EXAFS calculations
6. atoms Stand-alone, command line crystallography->feff.inp
7. autobk Stand-alone background removal program
8. feffit Stand-alone FEFF fitting program
9. ifeffit command-line version of Ifeffit
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Inside the Ifeffit directory
Manuals and tutorials
Estract (k)
data fitting Info on the proposed example
Database of crystallographic
structures: *.inp files for Atoms
Configuration files: NOT FOR NEWBIES
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Data collection
Extraction of XAFS structural signal: (k)
Structural refinement
Check the results
END
Preliminary data treatment
Structural
model(s)
revi
sion
revi
sion
revision
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Preliminary data treatment &
Extraction of XAFS structural signal: (k)
List of files (group) opened
into Athena
Plot highlighted files
Plot (several) marked files
Options for plot
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Open cu010k.dat into ATHENA Example 1: Cu 10 K
1: Look at the results obtained using the
automatic extraction playing with plot options
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Takes the value from the cursor on the graph window
1: Look at the effects of changing background
subtraction parameters
R cut off for automatic background calculation
- Change Eo
- Change Rbkg
- ....
Rbkg = 0.2 Rbkg = 1 Rbkg = 2
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3: Look, in R space, at the effects of changing extraction and FT
parameters
FT of: kkw( (k))
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4: Look, in q (Back Fourier) space, at the effects of changing BF parameters
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5: Data pre-treatment
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Save: cu_foil_10k.dat.chi
(k) is required for ARTEMIS
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Working with several files Go into the Fe directory
Open all the files (except README) into Athena
Themperature effect
60 K
150 K
300 K
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5: Data treatment: Align Eo
Eo appear shifted among the files
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5: Data treatment: Merge several files
Fe 60 are aligned
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Exercise:
1. Read Fe Files
2. Align Fe files on order to have the same Eo
3. Merge files having the same T
4. Save (k) of merged files, these will be used for the structural analysis
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Cu-fcc
metal SPG: fcc, f m 3 m (# 220) a = 3.61 A Cu 0.0 0.0 0.0
I
II
III V
IV Sh R N RCu(A)
I: a/sqrt(2) 12 2.553
II: a 6 3.610
III: a.sqrt(1.5) 24 4.421
IV: a.sqrt(2) 12 5.105
V: a.sqrt(2.5) 24 5.708
....
Structural refinement
Structural
model(s)
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Depends on what is highlighted in the Data & Paths panel
Structural model & Data refinement
Open Cu.inp file from the Cu directory
Start ARTEMIS program
Controls for plotting
Start the refinement
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Sh R N RCu(A)
I: a/sqrt(2) 12 2.553
II: a 6 3.610
III: a.sqrt(1.5) 24 4.421
IV: a.sqrt(2) 12 5.105
V: a.sqrt(2.5) 24 5.708
....
1 3
2 4
5
It builds the cluster
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1
2
3
Theoretical XAFS and FT for Cu fcc
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Open Cu010k.chi
Using CRTL key select groups
for plot
Compare model and experimental data
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1st shell analysis
Right click
remove all paths or restart ARTEMIS
add 1st shell path to the list
select and Right click
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Path label So
2 Energy shift
Distance correction
Debye Waller factor
guess: optimized in the refinement
def: math expressions updated during the fit
set: numbers or expressions evaluated once at the fit beginning and not updated
The Data screen allow defining the fitting strategy and
parameters
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Nind-Nvar
Absolute misfit between experimental data and theory
The refinement is performed on the Real and Imaginary parts of the FT
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Structural results
righ
t cl
ick
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Single Scattering
MS + Focusing
Add new contributions
I
II
III V
IV
SS
MS 3-legs
MS 3-legs
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1 4
1 4 +
1 4 + 1
1 4 +
1 4 +
MS paths
+
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In principle different for each shell
In principle the same for each shell
The used path must be inside the fit range
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it's your work now!
a. amorphous Ge
b. GeO
c. Pt