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

Zakir’yanov D. O.; Kobelev M. A.; Tkachev N. K.

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

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

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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.

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《Russian Metallurgy(Metally)》 |2022年第8期|972-977|共6页
作者
Zakir’yanov D. O.; Kobelev M. A.; Tkachev N. K.;
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Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences;

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正文语种英语
中图分类冶金工业;
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Keywords: distribution functions; molten lithium fluoride; molecular dynamics; density functional theory;

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

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