Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding
Journal Article
·
· Journal of Chemical Physics
- Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv (Ukraine)
Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.
- OSTI ID:
- 22413273
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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