The static structure factor of amorphous silicon and vitreous silica

Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [-^2]/ = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal compressibility. The first part of this result involving the number N (or...

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Hauptverfasser: de Graff, Adam M. R, Thorpe, M. F
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Sprache:eng
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Zusammenfassung:Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [-^2]/ = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal compressibility. The first part of this result involving the number N (or density) fluctuations is a purely geometrical result and does not involve any assumptions about thermal equilibrium or ergodicity and so is obeyed by all materials. From a large computer model of amorphous silicon, local number fluctuations extrapolate to give S(0) = 0.035+/-0.001. The same computation on a large model of vitreous silica using only the silicon atoms and rescaling the distances gives S(0) = 0.039+/-0.001, which suggests that this numerical result is robust and similar for all amorphous tetrahedral networks. For vitreous silica, we find that S(0) = 0.116+/-0.003, close to the experimental value of S(0) = 0.0900+/-0.0048 obtained recently by small angle neutron scattering. More detailed experimental and modelling studies are needed to determine the relationship between the fictive temperature and structure.
DOI:10.48550/arxiv.0909.2457