Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach

摘要

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 alkaline-earth metals (Be, Mg, Ca, Sr, and Ba) near-melting point temperature using molecular dynamics (MD) simu-lation 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.