Molecular dynamics of liquid alkali metals near melting temperature

Abstract

In the present research article we report a study of certain properties like binding energy, pair distribution function g( r), structure factor S( q), velocity auto correlation function (VACF) and its spectral density, radial distribution function (RDF), self-diffusion coefficient, and coordination number of liquid alkali metals (Li, Na, K, Rb, and Cs) near the melting temperature using molecular dynamics (MD) simulation technique with a pseudopotential proposed earlier by us. Good agreement with the experiment is observed for the binding energy, pair distribution function, structure factor, and self-diffusion coefficient and these results also compare favorably with the results obtained by other theoretical calculations. This confirms the transferability of the pseudopotential formalism from solid to liquid environment in the case of alkali metals.