Structure factor

The structure factor, $S(k)$, for a monatomic system is defined by:

$S(k)=1+{\frac {4\pi \rho }{k}}\int _{0}^{\infty }(g_{2}(r)-1)r\sin(kr)~dr$

where $k$ is the scattering wave-vector modulus

$k=|\mathbf {k} |={\frac {4\pi }{\lambda \sin \left({\frac {\theta }{2}}\right)}}$

The structure factor is basically a Fourier transform of the pair distribution function ${\rm {g}}(r)$,

$S(|\mathbf {k} |)=1+\rho \int \exp(i\mathbf {k} \cdot \mathbf {r} )\mathrm {g} (r)~\mathrm {d} \mathbf {r}$

At zero wavenumber, i.e. Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle |\mathbf{k}|=0} ,

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle S(0) = k_BT \left. \frac{\partial \rho}{\partial p}\right\vert_T}

from which one can calculate the isothermal compressibility.

To calculate Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle S(k)} in molecular simulations one typically uses:

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle S(k) = \frac{1}{N} \sum^{N}_{n,m=1} <\exp(-i\mathbf{k}(\mathbf{r}_n-\mathbf{r}_m))> } ,

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle N} is the number of particles and $\mathbf {r} _{n}$ and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mathbf{r}_m} are the coordinates of particles Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m} respectively.

References

1. A. Filipponi, "The radial distribution function probed by X-ray absorption spectroscopy", J. Phys.: Condens. Matter, 6 pp. 8415-8427 (1994)