Transcript ppt
Cornell, 2011-08-05 M. Sánchez del Río Slide: 1 X-ray optics simulations and modeling software for the ESRF Upgrade Programme Manuel Sánchez del Río ESRF, BP 220, F-38043 Grenoble Cedex Cornell, 2011-08-05 M. Sánchez del Río Slide: 2 Contents • An introduction to the ESRF and the Upgrade Programme • Software tools for optics calculations (XOP and SHADOW) • Examples of simulations: • Examples of simulations with SHADOW • Recent calculations for ESRF Upgrade • SHADOW3, Software projects Cornell, 2011-08-05 M. Sánchez del Río Slide: 3 The ESRF Cornell, 2011-08-05 M. Sánchez del Río Slide: 4 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 Cornell, 2011-08-05 M. Sánchez del Río Slide: 5 Five Highlight Reference Areas Provide state-of-the-art Analysis Tools to Discover the Nano-World Cornell, 2011-08-05 M. Sánchez del Río Slide: 6 “Conventional” Experiment : Average Properties “Future” Experiment : Distribution of Properties Large Beam Small Beam • 105 – 106 objects illuminated • Goal: Study Single nano-Objects 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 Cornell, 2011-08-05 M. Sánchez del Río Slide: 7 Beamlines 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 Cornell, 2011-08-05 M. Sánchez del Río Slide: 8 X-ray optics • Reflective optics • Mirrors • Refractive Optics • Lenses • Diffractive optics • Gratings • Multilayers • Crystals Cornell, 2011-08-05 Software Tools • Basic aspects (XOP) • Mechanical and thermal aspects (FEM) • optics • Ray-tracing (SHADOW) • Extended raytracing • Dynamical theory • Coherent optics M. Sánchez del Río Slide: 9 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. Cornell, 2011-08-05 M. Sánchez del Río Slide: 10 Optional Extensions KERNEL Xop Functionality Sources: Optics: •BM •Wiggler •Undulators •Mirrors •Crystals •etc XAID (XAFS) (ID24-ID26) ShadowVUI (Ray tracing) Cornell, 2011-08-05 DABAX: •Data storage •Optical constats •X-ray data IMD (Windt) (Multilayers) Analysis & Visualization: •Xplot (XY) •Xplot2D (images) (ID22,ID18F) •Exodus (ID26) •FuFiFa (ID22) Etc… M. Sánchez del Río Slide: 11 Perfect crystal diffraction profiles Bragg Crystal DE/E~1.4×10-4 Laue Crystal q-qB[mr] Cornell, 2011-08-05 q-qB[mr] q-qB[mr] M. Sánchez del Río Slide: 12 Cornell, 2011-08-05 M. Sánchez del Río Slide: 13 On-line Data Analysis Exodus •quick data cleaning •averaging, •visualization etc. from SPEC and ASCII files Xplot XY plot, acces to SPEC files (scans+MCA+MESH) Xplot2D images FuFiFa Functional Fitting Facility Cornell, 2011-08-05 M. Sánchez del Río Slide: 14 ShadowVUI Entirely new interface that uses the standard SHADOW calculation engine • “Easy” to use • High performance graphics • Macro language • Tutorials Cornell, 2011-08-05 M. Sánchez del Río Slide: 15 SHADOW Scientific motivation: Grating monochromator design, TGM, ERG, toridal, spherical mirrors. Monte Carlo ray tracing program designed to simulate X-ray optical systems What SHADOW can do? • 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 Cornell, 2011-08-05 • • • 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.) M. Sánchez del Río Slide: 16 Monte Carlo (source model) INVERSION REJECTION Cornell, 2011-08-05 M. Sánchez del Río Slide: 17 Trace (the beamline) z x0 ( x0 , y0 , 0) v (vx , v y , 1) x ko ki 2 ki n n y Energy, Intensity z z p qi q x x x0 tv z0 y x Cornell, 2011-08-05 M. Sánchez del Río Slide: 18 Cornell, 2011-08-05 M. Sánchez del Río Slide: 19 Cornell, 2011-08-05 M. Sánchez del Río Slide: 20 Energy resolution Cornell, 2011-08-05 M. Sánchez del Río Slide: 21 Laue crystals Cornell, 2011-08-05 M. Sánchez del Río Slide: 22 Physical models SHADOW SIMULATION Q [rad] Cornell, 2011-08-05 M. Sánchez del Río Slide: 23 Vignetting/Spatial resolution (grid_pattern.ws) Cornell, 2011-08-05 M. Sánchez del Río Slide: 24 gratings Cornell, 2011-08-05 M. Sánchez del Río Slide: 25 ID24 upgrade Detector 68 m 3rd refocusing mirror 64.55 m HFM-S HFM-L 29.5 m PLC-S 64.2 m PLC-L 52.5 m VFM-S VFM-L 33 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 Cornell, 2011-08-05 M. Sánchez del Río Slide: 26 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. Cornell, 2011-08-05 M. Sánchez del Río Slide: 27 Conic equation c0 x2 c1 y2 c2 z 2 c3 xy c4 yz c5 xz c6 x c7 y c8 z c9 0 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). Cornell, 2011-08-05 M. Sánchez del Río Slide: 28 Conic crystals Cornell, 2011-08-05 M. Sánchez del Río Slide: 29 Image profiles Cornell, 2011-08-05 M. Sánchez del Río Slide: 30 MASSIF layout based on linear CRLs (astigmatic focusing) ?? m 51.5 m 48.6 m 43.3 m 41.1 m CRL2h CRL1v 27 m CRLv source HP slits CRL1h CRL3h sample 3 E = 14.1 keV sample 2 E = 14.3 keV sample 1 E = 14.2 keV E = 14 keV source size (high-b): 40 x 900 mm2 spot at sample 1: spot at sample 2: spot at sample 3: 100 x 100 mm2 100 x 100 mm2 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) Cornell, 2011-08-05 M. Sánchez del Río Slide: 31 CRL: What are the geometrical limits ? F N 2 Rd 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. Cornell, 2011-08-05 M. Sánchez del Río Slide: 32 Lenses for focusing collimated light n1 n0 n1 n0 q p R aq Cornell, 2011-08-05 n n n0 ; bq 1 0 n1 n0 n1 n0 M. Sánchez del Río Slide: 33 Point to point focusing with lenses… Descartes 1637 Cornell, 2011-08-05 M. Sánchez del Río Slide: 34 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 Cornell, 2011-08-05 M. Sánchez del Río Slide: 35 SHADOW3 GPU parallelization API Cornell, 2011-08-05 M. Sánchez del Río Slide: 36 (Short) future SHADOW Implementation of ANY crystal structure (Quartz) - Plasma Diagostics (PPPL+MIT) Generic source (read CDFs from external 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) Cornell, 2011-08-05 M. Sánchez del Río Slide: 37 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 modulesquare to get the intensity Switch Ray optics <-> Wave optics Partial coherent beams Cornell, 2011-08-05 M. Sánchez del Río Slide: 38 • Change of the ray direction (geometrical model) • include the change ray intensity (physical model) MOSAIC CRYSTALS • Macroscopic model (SHADOW) MULTILAYERS Future SHADOW: From Macro to MicroModels • follow the evolution of each ray inside the element • Lots of rays needed (Monte Carlo within the optics) NANOFOCUSING! Cornell, 2011-08-05 MOSAIC CRYSTALS • Microscopic model L. Alianelli, Ph.D. Thesis (2002) M. Sánchez del Río Slide: 39 World-wide x-ray sources and optics collaboration Cornell, 2011-08-05 … NEW GUI (XOP style?) SRW • • 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 SHADOW • M. Sánchez del Río Slide: 40 Thank you! Cornell, 2011-08-05 M. Sánchez del Río Slide: 41