Scattering
Scattering broadly refers to experimental techniques that use the interaction between radiation and matter to elucidate structure. In x-ray scattering, a collimated x-ray beam is directed at a sample of interest. The incident x-rays scatter off of all the atoms/particles in the sample. Because of the wavelike nature of x-rays (which are simply high-energy photons; i.e. electromagnetic rays), the scattered waves interfere with one another, leading to constructive interference at some angles, but destructive interference at other angles. The end result is a pattern of scattered radiation (as a function of angle with respect to the direct beam) that encodes the microscopic, nanoscopic, and molecular-scale structure of the sample.
Contents
Geometry
TSAXS 1D
We define a vector in reciprocal-space as the difference between the incident and scattered x-ray beams. This new vector is the momentum transfer, denoted by q:
- 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{q} & = \mathbf{k}_o - \mathbf{k}_i \\ & = k(\mathbf{s}_o - \mathbf{s}_i) \\ & = \frac{2 \pi}{\lambda}(\mathbf{s}_o - \mathbf{s}_i) \end{alignat} }
The length of this vector is:
- 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 = |\mathbf{q}| & = k \sin { ( \theta /2 ) } \\ & = \frac{2 \pi}{\lambda} \sin{ ( \theta /2 ) } \\ & = \frac{4 \pi}{\lambda} \sin{ \theta} \end{alignat} }
Where 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 2 \theta } is the scattering angle.
TSAXS 3D
The q-vector in fact has three components:
- 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{q} = \begin{bmatrix} q_x & q_y & q_z \end{bmatrix} }
Consider that the x-ray beam points along +y, so that on the detector, the horizontal is x, and the vertical is z. We assume that the x-ray beam hits the flat 2D area detector at 90° at detector (pixel) 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) } . The scattering angles are then:
- 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} \theta_f & = \arctan( x/d ) \\ \alpha_f & = \arctan( z/d ) \end{alignat} }
where 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} is the 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 \alpha_f} is the out-of-plane component (angle w.r.t. to y-axis, rotation about x-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_f } is the in-plane component (rotation about z-axis). The momentum transfer components are:
- 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_x & = \frac{2 \pi}{\lambda} \sin \theta_f \cos \alpha_f \\ q_y & = \frac{2 \pi}{\lambda} \left ( \cos \theta_f \cos \alpha_f - 1 \right ) \\ q_z & = \frac{2 \pi}{\lambda} \sin \alpha_f \end{alignat} }
And, of course:
- 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 & = \sqrt{ q_x^2 + q_y^2 + q_z^2 } \end{alignat} }
Theory
The mathematical form of scattering is closely related to the Fourier transform. The sample's realspace density distribution is Fourier transformed into an abstract 3D reciprocal-space; scattering probes this inverse space. The fundamental equation in scattering is:
- 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} I(\mathbf{q}) & = \left\langle \left| \sum_{n=1}^{N} \rho_{n} e^{i \mathbf{q} \cdot \mathbf{r}_n } \right|^2 \right\rangle \\ \end{alignat} }
Where the observed scattering intensity (I) in the 3D reciprocal-space (q) is given by an ensemble average of the intensity for all (N) scattering entities probed by the beam. The wave-matter interaction is given by inner term, which coherently sums (interferes) the complex scattering contributions ( denotes the scattering power) of the N entities; the exponential term represents a plane wave (incident radiation). In integral form (for a continuous function of the scattering density 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 \rho(\mathbf{r})} ), we can write an integral over all of real-space:
- 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} I(\mathbf{q}) & = \left| \int\limits_{V} \rho(\mathbf{r}) e^{i \mathbf{q} \cdot \mathbf{r} } \mathrm{d}V \right|^2 \\ \end{alignat} }
The inner component can be thought of as the reciprocal-space:
- 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} F(\mathbf{q}) & = \int\limits \rho(\mathbf{r}) e^{i \mathbf{q} \cdot \mathbf{r} } \mathrm{d}V \\ \end{alignat} }
This is mathematically identical to the (three-dimensional) Fourier transform.
