Advanced Simulation Techniques for Analyzing Samples with Complex Geometries

Explore the capabilities of PENELOPE simulation software for analyzing samples with intricate structures like particles, inclusions, multilayers, lamellae, and phase boundaries. The software facilitates detailed investigations of material composition and electron-photon transport in diverse geometries. Running simulations with PYPENELOPE offers a user-friendly interface with features for defining electron beam characteristics, sample geometries, material compounds, and simulation parameters for precise analysis. Enhance your understanding of sample properties through advanced simulation techniques.

• Simulation software
• Complex geometries
• Material analysis
• PENELOPE
• Electron-photon transport

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1. Analysing samples with complex geometries Particles Inclusions Multilayers etc Lamellae & phase boundaries Hartford 2014 Bubbles 1

2. The simulation code PENELOPE Salvat et al. (1996 2014) PENetration and Energy LOss of Positrons and Electrons (... and photons) General-purpose Monte Carlo subroutine package for the simulation of coupled electron-photon transport in arbitrary geometries (75 eV 1 GeV) Developed and maintained at the UB. Distributed by the OECD-NEA Data Bank (Paris) http://www.nea.fr/lists/penelope.html PENEPMA: EPMA simulations made easy Based on PENELOPE. Latest version v. 2014 You can define the energy, direction and position of the electron beam The geometry of the sample (and its environment) is defined by using PENGEOM Provides the x-ray spectrum at different photon detectors Hartford 2014 2

3. Running PENEPMA with PYPENELOPE (v. 2011) Interface created by Philippe Pinard http://pypenelope.sourceforge.net Hartford 2014 3

4. Running PENEPMA with PYPENELOPE Defining a new simulation Starting a new simulation Hartford 2014 4

5. Running PENEPMA with PYPENELOPE Simulation s folder & title Hartford 2014 5

6. Running PENEPMA with PYPENELOPE Incident electron beam characteristics Hartford 2014 6

7. Running PENEPMA with PYPENELOPE Sample geometry: bulk, multilayer, inclusion, grain boundaries Hartford 2014 7

8. Running PENEPMA with PYPENELOPE Material compounds can be defined by means of their chemical formula Hartford 2014 8

9. Running PENEPMA with PYPENELOPE or by clicking each element in the periodic table Hartford 2014 9

10. Running PENEPMA with PYPENELOPE Simulation parameters related to the mixed simulation algorithm of PENELOPE: Eabs (electrons & photons), C1, C2, WCC, WCR Hartford 2014 10

11. Running PENEPMA with PYPENELOPE Interaction forcing values for each interaction mechanism e.g. ionization & bremsstrahlung emission Hartford 2014 11

12. Running PENEPMA with PYPENELOPE Different kind of photon detectors can be defined Hartford 2014 12

13. Running PENEPMA with PYPENELOPE A simulation will stop if the number of showers, simulation time or uncertainty on a specific X-ray line is reached Hartford 2014 13

14. Running PENEPMA with PYPENELOPE Running the defined simulation Hartford 2014 14

15. Running PENEPMA with PYPENELOPE Characteristic X-ray intensities (primary, fluorescence characteristic, fluorescence bremss, total) and statistical uncertainties Hartford 2014 15

16. Running PENEPMA with PYPENELOPE Results can be visualized on-line or exported to data files Hartford 2014 16

17. Running PENEPMA manually To run PENEPMA manually we usually must prepare: Geometry definition file (PENGEOM) The corresponding material-data files (by running the program material) The input file containing details on the electron beam, simulation parameters, detectors, variance reduction, methods and spatial distribution of x-ray events, simulation time or number of trajectories, etc Advantages of running PENEPMA manually: Parallel processing possible (v. 2014) Any geometry can be defined (sample, microscope, etc..) 2D distributions of X-ray emission can be obtained Scripts prepared to visualize output results using gnuplot Hartford 2014 17

18. Preparing the input file Hartford 2014 18

19. Preparing the input file Hartford 2014 19

20. Preparing the input file Hartford 2014 20

21. Example: Ca4Al4MgO11inclusion on Fe z E = 15 keV electron beam (y = 1 m, x = 0 m) y Ca4Al4MgO11 r = 2 m Fe Hartford 2014 21

22. Results: characteristic x-ray spectrum O Si Mg Ca Fe Hartford 2014 22

23. Results: EPMA spectrum Si O Ca Mg Fe Hartford 2014 23

24. Results: depth distribution of X-ray emission (Fe K ) Hartford 2014 24

25. Fe K Hartford 2014 25

26. Fe K Hartford 2014 26

27. Fe K Hartford 2014 27

28. Fe K Hartford 2014 28