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

Abstract

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]
  1. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv (Ukraine)
Publication Date:
OSTI Identifier:
22413273
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Klevets, Ivan, Bryk, Taras, and Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, UA-79013 Lviv. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding. United States: N. p., 2014. Web. doi:10.1063/1.4902543.
Klevets, Ivan, Bryk, Taras, & Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, UA-79013 Lviv. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding. United States. https://doi.org/10.1063/1.4902543
Klevets, Ivan, Bryk, Taras, and Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, UA-79013 Lviv. 2014. "Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding". United States. https://doi.org/10.1063/1.4902543.
@article{osti_22413273,
title = {Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding},
author = {Klevets, Ivan and Bryk, Taras and Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, UA-79013 Lviv},
abstractNote = {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.},
doi = {10.1063/1.4902543},
url = {https://www.osti.gov/biblio/22413273}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 141,
place = {United States},
year = {Sun Dec 07 00:00:00 EST 2014},
month = {Sun Dec 07 00:00:00 EST 2014}
}