Laue diffraction software for reciprocal space data visualisation and analysis

Transcription

1 Laue diffraction software for reciprocal space data visualisation and analysis Dr Gail N. Iles Neutrons 2.0: International Workshop Software for Neutron Scattering Berlin, Germany Tuesday 26th March 2013

2 CONTENTS FALCON Fast Acquisition Laue Camera for Neutrons iccd scintillator plate detectors CYCLOPS Hardware Software Laue Diffraction data Physics Typical experiment Visualisation Analysis 2

3 LAUE DIFFRACTION SOFTWARE E11 AT HZB ~50% of 4π FALCON Backscattering Detector Transmission Detector Neutrons Iles and Schorr Acta Cryst. (2012). A68, s134 Gail N. Iles Neutrons 2.0, Berlin March

4 FALCON DETECTOR 6 Li + 1 n 4 He (2.05 MeV) + 3 T (2.75 MeV) 3 T 3 He 1+ + e - + ν e 400mm 4 high-performance thermoelectrically-cooled imageintensified CCD cameras view each scintillator via close-focus lenses Sample Table 2048 (h) x 2048 (w) pixels on 400mm x 400mm plate => 206 µm 2 pixel size 16 and 20-bit digitization with fast readout: 0.5s and 8s respectively 16-bit: 60,000 e- per pixel 20-bit: 960,000 e- per pixel 4

5 FALCON ACQUISITION SOFTWARE GAIL N. 5

6 ILL LAUE INSTRUMENT CYCLOPS 8 Scintillator Plates Ouladdiaf et al. J. Appl. Cryst. (2011). 44, iccds per plate 70% of 4π 170x170μm resolution 6

7 CYCLOPS SOFTWARE PSL Acquisition software Image PRO LAUEGEN ESMERALDA 7

8 PHYSICS Each spot represents one wavelength White beam Wavelength ~ 0.8 < λ < 5.0 Å (thermal neutrons) Each spot has a particular intensity 8

9 TYPICAL EXPERIMENT Sample Environment Single temperature measurements Sweeping temperature measurements Single magnetic field measurement Field-cooled measurements Single-crystal geometry ω rotation Scintillator/iCCD technology 3 images taken per measurement criteria (averaged) 100 temperatures 360deg w / 5deg = 72 sample positions 60s exposure time = 36Mb file Typical 3-day experiment => 2000 files ~ 30 Gb data 9

10 ANORTHITE CaAl 2 Si 2 O 8 P-1 => 514 C a = 8.173Å b = Å c = Å α = β = γ = Chatterji, Iles, Ouladdiaf, ILL TEST-2084: P1-to-I1 phase transition in anorthite, July

11 VISUALISATION 11

12 VISUALISATION: IMAGEJ 12

13 VISUALISATION: IMAGEJ 13

14 VISUALISATION: IMAGEJ 14

15 VISUALISATION: IMAGEJ 15

16 LAUE DIFFRACTION SOFTWARE ANALYSIS Gail N. Iles Neutrons 2.0, Berlin March

17 ANALYSIS: ESMERALDA 17

18 ANALYSIS: ESMERALDA 18

19 ANALYSIS: ESMERALDA 19

20 ANALYSIS: ESMERALDA 20

21 ANALYSIS: ESMERALDA File types: Tif/Bitmap/Img/Reo/Raw/hbin Image Tools Adjust for good brightness/contrast levels 21

22 ANALYSIS: ESMERALDA Image Tools Removes dead pixels Reorders detectors Converts CYCLOPS geometry to be comparable to image-plate detectors e.g. LADI/VIVALDI/KOALA 22

23 ANALYSIS: ESMERALDA Backscattering detector now centred on incoming neutron beam Indication that geometrical conversion occurred successfully Only spots left are reflections 23

24 ANALYSIS: ESMERALDA Automatic Peak Finding 24

25 ANALYSIS Calculation Tools Automatic Orientation Stepwise rotating around nodals 25

26 ANALYSIS 26

27 ANALYSIS 27

28 SUMMARY FALCON Commissioning 2013 Open to users 2014 CYCLOPS Provides data as 36Mb.tif files Leads the field in Laue CCD instrumentation Laue Diffraction data Acquisition software custom-written by Photonic Science Visualisation software e.g. ImageJ hkl files and intensity integration - Esmeralda Twinned structures shelxl? 28

29 THANK YOU FOR YOUR ATTENTION 29