Local Structure of Molten Lithium Fluoride. I. Ab Initio and Molecular Dynamics Calculations of Three-Particle and Radial Functions.

Autor: Zakir'yanov, D. O., Kobelev, M. A., Tkachev, N. K.
Zdroj: Russian Metallurgy (Metally); Aug2022, Vol. 2022 Issue 8, p972-977, 6p
Abstrakt: Abstract—A theoretical analysis of the short-range and intermediate order in molten lithium fluoride near its melting point is performed by quantum and classical molecular dynamics methods. The quantum simulation in the framework of the density functional theory takes into account many-body interactions and requires no complicated fitting of numerous empirical parameters. For comparative, molecular dynamics calculations are performed using the Buckingham potentials. Radial distribution functions and angular probability distributions are calculated for the three-particle Li–F–Li correlations in the first and second coordination spheres of the fluorine anion. Minor deviations and dispersion of these distributions from a classical pair model are found near the cubic and hexagonal coordinations. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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