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nearBragg program

nearBragg program. http://bl831.als.lbl.gov/~jamesh/nearBragg/. “assumption-free” total scattering no Fourier Transform no unit cells no “mosaicity” arbitrary “atoms” arbitrary “source” coherent or not. scattering. detector. detector. x-ray beam. sample. scattering. x-ray beam.

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nearBragg program

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  1. nearBragg program http://bl831.als.lbl.gov/~jamesh/nearBragg/ • “assumption-free” total scattering • no Fourier Transform • no unit cells • no “mosaicity” • arbitrary “atoms” • arbitrary “source” • coherent or not

  2. scattering detector detector x-ray beam sample

  3. scattering x-ray beam sample detector

  4. scattering x-ray beam sample detector

  5. scattering x-ray beam sample detector

  6. θ d∙sin(θ) Bragg’s Law to detector nλ = 2d sin(θ) atom #1 d to source atom #2

  7. θ d∙sin(θ) Bragg’s Law to detector nλ = 2d sin(θ) atom #1 d to source atom #2

  8. “near”-ly Bragg’s Law detector atom #1 source d atom #2

  9. scattering from a structure sample detector

  10. forward Fourier Transform inverse Fourier Transform no phase

  11. inverse Fourier Transform scattering from a structure colored by phase sample detector

  12. scattering from a lattice colored by phase sample detector

  13. scattering from a lattice colored by phase sample detector

  14. scattering from a lattice Scherrer broadening colored by phase sample detector

  15. scattering from a crystal structure colored by phase sample detector

  16. Inter-Bragg spots over-sample unit cell

  17. scattering from a lattice colored by phase sample detector

  18. scattering from a crystal structure colored by phase sample detector

  19. scattering from a crystal structure colored by phase sample detector

  20. intensity (F2) sinθ/λ Super-cell formalism for diffuse scatter

  21. intensity (F2) sinθ/λ Super-cell formalism for diffuse scatter

  22. intensity (F2) sinθ/λ Super-cell formalism for diffuse scatter

  23. intensity (F2) sinθ/λ Super-cell formalism for diffuse scatter

  24. intensity (F2) sinθ/λ Super-cell formalism for diffuse scatter

  25. Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  26. Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  27. Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  28. Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  29. Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  30. “Caspar hole” ??? Super-cell formalism for diffuse scatter intensity (F2) one-cell hkl index

  31. nearBragg program http://bl831.als.lbl.gov/~jamesh/nearBragg/ • “assumption-free” total scattering • no Fourier Transform • no unit cells • no “mosaicity” • arbitrary “atoms” • arbitrary “source” • coherent or not

  32. average total scattering from points intensity (relative to one atom) deviation from Bragg angle

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