X-ray optics simulations and modeling software for the ESRF Upgrade Programme Manuel Sánchez del Río ESRF, BP 220, F-3

2. X-ray optics simulations and modeling software for the ESRF Upgrade ProgrammeManuel Sánchez del RíoESRF, BP 220, F-38043 Grenoble Cedex

3. An introduction to the ESRF and the Upgrade Programme Software tools for optics calculations(XOPand SHADOW) Examples of simulations: Examples of simulations with SHADOW Recent calculations for ESRF Upgrade SHADOW3, Software projects Contents

4. The ESRF

5. ESRF Science Programme 2009-2018 • A Leading Synchrotron Radiation Facility in the next 10 to 20 years • High Performance ESRF – Necessary for the European Context • Evolution of the Scientific Case in Synchrotron Science and Applications • Increasing number of User Communities

6. Five Highlight Reference Areas Provide state-of-the-art Analysis Tools to Discover the Nano-World

7. “Conventional” Experiment : Average Properties “Future” Experiment : Distribution of Properties Large Beam Small Beam • Goal: Study Single nano-Objects • 105 – 106 objects illuminated Nano-beams Needed to study Nano-Sized Model Systems High Impact expected in Programmes such as: - Nano-Technology - Life Science and Health - Energy and Transport - Environment and Heritage

8. Use of state-of-the-art optics, based on recent developments in reflective (KB), refractive and diffractive (crystals, including diamond, and multilayer) High demand in Engineering Stability Vibration Thermal control Sample Environment (including micropositioning) The design and optimization of the Optics requires (or profit from) performant simulation software Beamlines

9. X-ray optics Software Tools • Basic aspects (XOP) • Mechanical and thermal aspects (FEM) • optics • Ray-tracing (SHADOW) • Extended ray-tracing • Dynamical theory • Coherent optics • Reflective optics • Mirrors • Refractive Optics • Lenses • Diffractive optics • Gratings • Multilayers • Crystals

10. XOP • Characteristics • Long history (>10 years) • Large user community (>400 users in tens of laboratories) • Multiplatform (Windows, Unix, MacOS) • Freely distributed to users • Collaboration work ESRF (M Sanchez del Rio)-APS (Roger Dejus) • Written in IDL (using Fortran and C modules). Embedded license.

11. Xop Functionality KERNEL • Analysis & Visualization: • Xplot (XY) • Xplot2D (images) (ID22,ID18F) • Exodus (ID26) • FuFiFa(ID22) • DABAX: • Data storage • Optical constats • X-ray data • Sources: • BM • Wiggler • Undulators • Optics: • Mirrors • Crystals • etc XAID (XAFS) (ID24-ID26) OptionalExtensions IMD (Windt) (Multilayers) ShadowVUI (Ray tracing) Etc…

12. Perfect crystal diffraction profiles Bragg Crystal DE/E~1.4×10-4 Laue Crystal q-qB[mr] q-qB[mr] q-qB[mr]

14. Exodus • quick data cleaning • averaging, • visualization etc. • from SPEC and ASCII files Xplot2D images FuFiFa Functional Fitting Facility On-line Data Analysis Xplot XY plot, acces to SPEC files (scans+MCA+MESH)

15. ShadowVUI • Entirely new interface that uses the standard SHADOW calculation engine • “Easy” to use • High performance graphics • Macro language • Tutorials

16. SHADOW • What SHADOW can do? • Beam cross sections (focal spot, PSF, etc) • source characteristics (dimensions, depth, emittances) • vignetting (apertures, dimension of oe’s) • effect of mirror shape: aberrations, errors… • effect of mirror imperfections (slope errors, roughness?) • Energy resolution • Flux and power (number of photons at a given position, absorbed/transmitted power, etc) • Other aspects? (polarization, coherence effects, etc.) • Scientific motivation: Grating monochromator design, TGM, ERG, toridal, spherical mirrors. • Monte Carlo ray tracing program designed to simulate X-ray optical systems • Requirements • Accuracy and reliability • Easy to use • Flexibility • Economy of computer resources • From VAX-11 Computers (1985) to Unix including Windows and Mac’s • Fortran • Efficient MC approach • Reduced number of rays • Exact simulation os SR sources • Vector calculus • Modular • User-interface • Available to users • Two years development, plus ~10 years of upgrading

17. Monte Carlo (source model) INVERSION REJECTION

18. y Energy, Intensity z z p x q y x Trace (the beamline) z x

21. Energy resolution

22. Laue crystals

23. Physical models SHADOW SIMULATION Q [rad]

24. Vignetting/Spatial resolution (grid_pattern.ws)

25. gratings

26. ID24 upgrade Detector 68 m HFM-S HFM-L 29.5 m 3rd refocusing mirror 64.55 m PLC-S 64.2 m VFM-S VFM-L 33 m PLC-L 52.5 m • BRAGG • p=33.7 m q=0.2-2 m => M=168.5-16.5 • E=5-27 keV • LAUE • p=22 m q=0.2-2 m => M=110-11 • E=5-50 keV

27. Hyperbolic crystals Hrdy has shown that for focusing x-rays using a Laue crystal with atomic planes perpendicular to the crystal surface, the crystal surface must follow an hyperbola. Hrdy, J., 1990. POLYCHROMATIC FOCUSING OF X-RAYS IN LAUE-CASE DIFFRACTION - (HYPERBOLICAL SPECTROGRAPH). Czechoslovak Journal of Physics 40, 1086-1090.

28. Conic equation p=2790, q=120 and qB=14.3deg. ellipse2 (hyperbola2) is obtained from ellipse1 (hyperbola1) by symmetry with respect to the (x,z) plane (i.e., y->-y).

29. Coniccrystals

30. Image profiles

31. MASSIF layout based on linear CRLs (astigmatic focusing) ?? m 51.5 m 48.6 m 43.3 m 41.1 m 27 m source HP slits CRLv CRL1v CRL2h CRL1h CRL3h E = 14 keV source size (high-b): 40 x 900 mm2 spot at sample 1: 100 x 100 mm2 spot at sample 2: 100 x 100 mm2 spot at sample 3: 20 x 20 mm2 source-to-sample 1: 43.3+6.5 = 49.8 m source-to-sample 2: 48.6+8 = 56.6 m source-to-sample 3: 51.5+5.5 = 57 m CRLv: 2v) L1=45m L2=15.5m d=50mm (def 15.5m-sample vs 15.9m-focus) 3v) L1=45m L2=15.9 N =12 R = 500mm Ag=1.4mm Aef=1.5mm d=14mm CRL1v: L1 = 12.7 m L2 = 5.5m N = 11 R = 500mm d = 50mm CRL1h: L1 = 46 m L2 = 4.5 m N = 20 R = 300mm d = 78mm Ae =1mm CRL2h: L1=51.5m L2=4.5m N = 20 R = 300mm d = 78mm Ae =1mm CRL3h: L1=57m L2=1.5m N=62 R=300mm Aef=550mm d=13.5mm Total number of lenses N = 125 = 102(300) + 23(500) 5.5 m 6.5 m 8 m sample 3 E = 14.1 keV sample 2 sample 1 E = 14.3 keV E = 14.2 keV

32. CRL: What are the geometrical limits ? L. Alianelli, M. Sanchez del Rio, K.J.S. Sawhney, Ray-tracing simulation of parabolic compound refractive lenses. Spectrochimica Acta Part B: Atomic Spectroscopy 62 (2007) 593-597.

33. Lenses for focusingcollimated light

34. Point to point focusing with lenses… Descartes 1637

35. SHADOW3 • Fully compatible with existing version (only Kernel, no graphics, menu, etc.) • Prepare the framework for the “new challenges” • Maintain Shadow’s flavor: SHADOW users will feel “comfortable” with it • Remove present limitations • Transform f77 to f95 and full use of modular structure • Supported for Windows, Linux and MacOS • Full compatibility of ShadowVUI

36. SHADOW3 GPU parallelization API

37. (Short) future SHADOW Implementation of ANY crystal structure (Quartz) - Plasma Diagostics (PPPL+MIT) Generic source (readCDFsfromexternal programs) Upgrade Python tools to the IDL level Improve the IDL API and converge to Python Update the x-ray library (scattering factors, cross sections) Use of xraylib (https://github.com/tschoonj/xraylib)

38. Future SHADOW: Partial coherence? Usually in SHADOW, rays are incoherent (we add ray’s intensities) But we can add ray’s electric fields and then module-square to get the intensity Switch Ray optics <-> Wave optics Partial coherent beams

39. Future SHADOW: From Macro to MicroModels • Microscopic model • follow the evolution of each ray inside the element • Lots of rays needed (Monte Carlo within the optics) MOSAIC CRYSTALS NANOFOCUSING! L. Alianelli, Ph.D. Thesis (2002) • Macroscopic model (SHADOW) • Change of the ray direction (geometrical model) • include the change ray intensity (physical model) MULTILAYERS MOSAIC CRYSTALS

40. World-wide x-ray sources and optics collaboration • SPIE Meeting Conference: Advances in Computational Methods for X-Ray Optics II CONFERENCE OP32 • Workshop on Partial Coherence • Ideas for collaboration • Presentation of a MofU draft for maintenance and development of x-ray OPEN SOURCE software • Discuss how the collaboration can work NEW GUI (XOP style?) SHADOW SRW …

41. Thank you!