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Title: Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

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.
Authors:
 [1] ;  [1] ;  [2]
  1. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv (Ukraine)
  2. (Ukraine)
Publication Date:
OSTI Identifier:
22413273
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALLOYS; CHEMICAL BONDS; ELECTRONS; IONS; LIQUIDS; MOLECULAR DYNAMICS METHOD; MOLTEN SALTS; SIMULATION; STRUCTURE FACTORS; WATER; WAVELENGTHS