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# I(Q) | ||
# The scattering intensity - $I(Q)$ | ||
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The Debye scattering equation is used to calculate scattering intensities from atomic structures considering the position of each atom in the structure: | ||
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$$ | ||
I(Q) = \sum_{\nu=1}^{N} \sum_{\mu=1}^{N} b_{\nu} b_{\mu} \frac{\sin(Qr_{\nu\mu})}{Qr_{\nu\mu}} | ||
I(Q) = \sum_{\nu=1}^{N} \sum_{\mu=1}^{N} b_{\nu}(Q) b_{\mu}(Q) \frac{\sin(Qr_{\nu\mu})}{Qr_{\nu\mu}} | ||
$$ | ||
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In this equation $Q$ is the momentum transfer of the scattered radiation, $N$ is the number of atoms in the structure, and $r_{\nu\mu}$ is the distance between atoms $\nu$ and $\mu$. For X-ray radiation, the atomic form factor, $b$, depends strongly on $Q$ and is usually denoted as $f(Q)$, but for neutrons, $b$ is independent of $Q$ and referred to as the scattering length. | ||
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# S(Q) | ||
# The Total Scattering Structure Function - $S(Q)$ | ||
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The Total Scattering Structure Functionm, $S(Q)$, is calculated as: | ||
$$ | ||
S(Q) = \frac{I_{\text{coh}}(Q) + \langle f(Q) \rangle^2 - \langle f(Q)^2 \rangle}{N \langle f(Q) \rangle^2} - 1 | ||
S(Q) = \frac{I_{\text{coh}}(Q) + \langle b(Q) \rangle^2 - \langle b(Q)^2 \rangle}{N \langle b(Q) \rangle^2} - 1 | ||
$$ | ||
Where $I_{coh}$ is the scattering intensity as we only simulate the coherent scattering signal. | ||
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# F(Q) | ||
# The Reduced Total Scattering Function - $F(Q)$ | ||
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The Reduced Total Scattering Function, $F(Q)$, is calculated as: | ||
$$ | ||
F(Q) = Q \left( S(Q) \right) | ||
$$ | ||
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# The Reduced Atomic Pair Distribution Function - $G(r)$ | ||
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# G(r) | ||
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The Reduced Atomic Pair Distribution Function, $G(r)$, is calculated as: | ||
$$ | ||
G(r) = \frac{2}{\pi} \int_{Q_{\text{min}}}^{Q_{\text{max}}} F(Q) \sin(Qr) \, dQ | ||
G(r) = \frac{2}{\pi} \int_{Q_{\text{min}}}^{Q_{\text{max}}} F(Q) \sin(Qr) \dQ | ||
$$ | ||
Where $Q_{min}$ and $Q_{max}$ is the minimum and maximum Q-values of the data. |