Geometry:WAXS 3D
In wide-angle scattering (WAXS), one cannot simply assume that the detector plane is orthogonal to the incident x-ray beam. Converting from detector pixel coordinates to 3D q-vector is not always trivial, and depends on the experimental geometry.
Area Detector on Goniometer Arm
Consider a 2D (area) detector connected to a goniometer arm. The goniometer has a center of rotation at the center of the sample (i.e. the incident beam passes through this center, and scattered rays originate from this point also). Let Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \phi_g } be the in-plane angle of the goniometer arm (rotation about Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle z } -axis), and Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \theta_g } be the elevation angle (rotation away from Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle xy } plane and towards Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle z } axis).
The final scattering vector depends on:
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle x } : Pixel position on detector (horizontal).
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle z } : Pixel position on detector (vertical).
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle d } : Sample-detector distance.
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \theta_g } : Elevation angle of detector.
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \phi_g } : In-plane angle of detector.
Note that Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle x } and Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle z } are defined relative to the direct-beam. That is, for Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \theta_g = 0 } and Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \phi_g =0 } , the direct beam is at position Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle (x,z)=(0,0) } on the area detector.
Central Point
The point Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle (x,z)=(0,0) } can be thought of in terms of a vector that points from the source-of-scattering (center of goniometer rotation) to the detector:
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mathbf{v}_i = \begin{bmatrix} 0 \\ d \\ 0 \end{bmatrix} }
This vector is then rotated about the Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle x} -axis by Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \theta_g} :
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \begin{alignat}{2} \mathbf{v}_2 & = R_x(\theta_g) \mathbf{v}_i \\ & = \begin{bmatrix} 1 & 0 & 0 \\ 0 & \cos \theta_g & -\sin \theta_g \\ 0 & \sin \theta_g & \cos \theta_g \\ \end{bmatrix} \begin{bmatrix} 0 \\ d \\ 0 \end{bmatrix} \\ & = \begin{bmatrix} 0 \\ d \cos \theta_g \\ d \sin \theta_g \end{bmatrix} \end{alignat} }
And then rotated about the Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle z} -axis by Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \phi_g} :
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \begin{alignat}{2} \mathbf{v}_f & = R_z(\phi_g) \mathbf{v}_2 \\ & = \begin{bmatrix} \cos \phi_g & -\sin \phi_g & 0 \\ \sin \phi_g & \cos \phi_g & 0\\ 0 & 0 & 1\\ \end{bmatrix} \begin{bmatrix} 0 \\ d \cos \theta_g \\ d \sin \theta_g \end{bmatrix} \\ & = d \begin{bmatrix} -\sin \phi_g \cos \theta_g \\ \cos \phi_g \cos \theta_g \\ \sin \theta_g \end{bmatrix} \end{alignat} }
The point Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle (x,z)=(0,0) } on the detector probes the total scattering angle Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \Theta = 2 \theta_s} , which is simply the angle between Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \mathbf{v}_i} and Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \mathbf{v}_f} :
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \begin{alignat}{2} \cos \Theta & = \frac{ \mathbf{v}_i \cdot \mathbf{v}_f }{ \left\| \mathbf{v}_i \right\| \left\| \mathbf{v}_f \right\|} \\ & = \cos \phi_g \cos \theta_g \\ 2 \theta_s & = \arccos \left[ \cos \phi_g \cos \theta_g \right] \end{alignat} }
Thus:
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \begin{alignat}{2} q & = \frac{4 \pi}{\lambda} \sin \left( \theta_s \right) \\ & = \pm \frac{4 \pi}{\lambda} \sqrt{ \frac{1-\cos 2\theta_s }{2} } \\ & = \frac{4 \pi}{\lambda} \sqrt{ \frac{1}{2}\left(1 - \cos \phi_g \cos \theta_g \right) } \end{alignat} }
Arbitrary Point
For other points on the detector face, we can combine the above result with the known results for the Geometry of TSAXS. For Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \phi_g = 0} and Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \scriptstyle \theta_g = 0} , we have:
- Failed to parse (MathML with SVG or PNG fallback (recommended for modern browsers and accessibility tools): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mathbf{v}_1 = \begin{bmatrix} 0 \\ d \\ 0 \end{bmatrix} }
