Structural studies of liquid alkaline-earth metals: A molecular dynamics approach

Abstract

In the present research article we have studied various properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordination number of alkalineearth metals (Be, Mg, Ca, Sr, and Ba) near melting point temperature using molecular dynamics (MD) simulation technique with a pseudopotential proposed by us. Good agreement with the experiment is achieved for the binding energy, pair distribution function, and structure factor and these results compare favorably with the results obtained by other such calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of alkaline-earth metals.